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2XF : Summary

Code

2XF

One-letter code

X

Molecule name

tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
OpenEye OEToolkits 1.7.6 tert-butyl N-[(3S,5R)-5-[[2,3-bis(chloranyl)phenyl]methyl-cyclopropyl-carbamoyl]piperidin-3-yl]carbamate

Formula

C21 H29 Cl2 N3 O3

Formal charge

0

Molecular weight

442.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1Cl)CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C3CC3
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH]1CNC[CH](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NC1CC(CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)N[C@H]1C[C@H](CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3

IUPAC InChI

InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1

IUPAC InChI key

VPHFZAIDKCROMZ-CABCVRRESA-N
2XF

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-04

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned