tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate

C24H31ClN2O2 — CID 67234843

IUPACtert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1cc([C@H]2CN(Cc3ccccc3)C[C@@H]2N(C)C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C24H31ClN2O2/c1-17-13-19(11-12-21(17)25)20-15-27(14-18-9-7-6-8-10-18)16-22(20)26(5)23(28)29-24(2,3)4/h6-13,20,22H,14-16H2,1-5H3/t20-,22+/m1/s1
InChIKeyCGLURXJHERNUKS-IRLDBZIGSA-N
MW414.98 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67234843) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67234843
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Nametert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1cc([C@H]2CN(Cc3ccccc3)C[C@@H]2N(C)C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C24H31ClN2O2/c1-17-13-19(11-12-21(17)25)20-15-27(14-18-9-7-6-8-10-18)16-22(20)26(5)23(28)29-24(2,3)4/h6-13,20,22H,14-16H2,1-5H3/t20-,22+/m1/s1
InChIKeyCGLURXJHERNUKS-IRLDBZIGSA-N
XLogP5.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
CID 90406341
N-[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009286
tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 163403918
tert-butyl N-[(2R)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637607
tert-butyl N-[(2S)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637606
(4-fluorophenyl) N-[1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67246871
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-N-methylcarbamate
CID 170788354
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 67234843) is tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate is Cc1cc([C@H]2CN(Cc3ccccc3)C[C@@H]2N(C)C(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is CGLURXJHERNUKS-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-17-13-19(11-12-21(17)25)20-15-27(14-18-9-7-6-8-10-18)16-22(20)26(5)23(28)29-24(2,3)4/h6-13,20,22H,14-16H2,1-5H3/t20-,22+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 414.98 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-benzyl-4-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67234843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).