tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate

C21H25ClN2O2 — CID 162414764

IUPACtert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1ccnc(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-20(2,3)26-19(25)24-14-21(12-15-7-5-4-6-8-15)13-17(21)16-9-10-23-18(22)11-16/h4-11,17H,12-14H2,1-3H3,(H,24,25)/t17-,21+/m1/s1
InChIKeyKRZLMHXZISQSJL-UTKZUKDTSA-N
MW372.90 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate

tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate (PubChem CID 162414764) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
PubChem CID162414764
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Nametert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1ccnc(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-20(2,3)26-19(25)24-14-21(12-15-7-5-4-6-8-15)13-17(21)16-9-10-23-18(22)11-16/h4-11,17H,12-14H2,1-3H3,(H,24,25)/t17-,21+/m1/s1
InChIKeyKRZLMHXZISQSJL-UTKZUKDTSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455618
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
CID 70985003
tert-butyl N-[[(1S,2R)-2-(2-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 178194349
tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 123560868
tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[[4-(phenoxymethyl)-2-pyridinyl]methyl]carbamate
CID 156818686
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
CID 102041016
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate (CID 162414764) is tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]1(Cc2ccccc2)C[C@@H]1c1ccnc(Cl)c1.
What is the InChIKey of tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate?
The InChIKey is KRZLMHXZISQSJL-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-20(2,3)26-19(25)24-14-21(12-15-7-5-4-6-8-15)13-17(21)16-9-10-23-18(22)11-16/h4-11,17H,12-14H2,1-3H3,(H,24,25)/t17-,21+/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate has a molecular weight of 372.90 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 162414764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).