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

C24H31ClN2O2 — CID 67325622

IUPACtert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(C2CN(Cc3ccccc3)CC2N(C)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C24H31ClN2O2/c1-17-11-12-19(13-21(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
InChIKeyMDSQCMBUBVQXKG-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.48
Rot. Bonds4

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

tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325622) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67325622
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Nametert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(C2CN(Cc3ccccc3)CC2N(C)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C24H31ClN2O2/c1-17-11-12-19(13-21(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
InChIKeyMDSQCMBUBVQXKG-UHFFFAOYSA-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

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Related Compounds

(R)-3-((2''-chlorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591715
(R)-3-((3''-chlorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591744
Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
Methyl 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134799821
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 164640243
[(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 58303063
[(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidin-3-yl]-methyl-carbamic acid tert-butyl ester
CID 58303101
Tert-butyl 3-(2-chloro-5-fluorophenyl)-5-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 58662793
ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
CID 59312381
tert-butyl 4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 59656605
Tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 66657160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 67325622) is tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate is Cc1ccc(C2CN(Cc3ccccc3)CC2N(C)C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is MDSQCMBUBVQXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-17-11-12-19(13-21(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.
What are the key properties of tert-butyl N-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-benzyl-4-(3-chloro-4-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-[1-benzyl-4-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).