tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate

C23H30N2O2 — CID 67025608

IUPACtert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O2/c1-22(2,3)27-21(26)25(4)23(15-18-11-7-5-8-12-18)17-24-16-20(23)19-13-9-6-10-14-19/h5-14,20,24H,15-17H2,1-4H3/t20-,23+/m0/s1
InChIKeyDIPOFAGUMNXQSZ-NZQKXSOJSA-N
MW366.51 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67025608) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67025608
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Nametert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O2/c1-22(2,3)27-21(26)25(4)23(15-18-11-7-5-8-12-18)17-24-16-20(23)19-13-9-6-10-14-19/h5-14,20,24H,15-17H2,1-4H3/t20-,23+/m0/s1
InChIKeyDIPOFAGUMNXQSZ-NZQKXSOJSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 123945529
[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-3-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325840
tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 123560868
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
tert-butyl N-[(3S,4R)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 67248898
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone
CID 123493883
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-methyl-N-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 155905882

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate (CID 67025608) is tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@]1(Cc2ccccc2)CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is DIPOFAGUMNXQSZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-22(2,3)27-21(26)25(4)23(15-18-11-7-5-8-12-18)17-24-16-20(23)19-13-9-6-10-14-19/h5-14,20,24H,15-17H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 366.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67025608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).