(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide

C23H31N3O2 — CID 126465083

IUPAC(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1cccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C23H31N3O2/c1-17(2)25-23(27)22-13-20(16-26(22)15-18-8-5-4-6-9-18)24-14-19-10-7-11-21(12-19)28-3/h4-12,17,20,22,24H,13-16H2,1-3H3,(H,25,27)/t20-,22+/m1/s1
InChIKeyZNWYNWCFMIKOEH-IRLDBZIGSA-N
MW381.52 g/mol
LogP2.95
Rot. Bonds8

About (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 126465083) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID126465083
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1cccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C23H31N3O2/c1-17(2)25-23(27)22-13-20(16-26(22)15-18-8-5-4-6-9-18)24-14-19-10-7-11-21(12-19)28-3/h4-12,17,20,22,24H,13-16H2,1-3H3,(H,25,27)/t20-,22+/m1/s1
InChIKeyZNWYNWCFMIKOEH-IRLDBZIGSA-N
XLogP2.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
(2S,4R)-1-benzyl-4-[(9-ethylcarbazol-3-yl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 28667830
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 45243721
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-4-[(3-methylphenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 29152058

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 126465083) is (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide is COc1cccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3)C2)c1.
What is the InChIKey of (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is ZNWYNWCFMIKOEH-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17(2)25-23(27)22-13-20(16-26(22)15-18-8-5-4-6-9-18)24-14-19-10-7-11-21(12-19)28-3/h4-12,17,20,22,24H,13-16H2,1-3H3,(H,25,27)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126465083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).