N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C22H27ClN2O3 — CID 3042472

IUPACN-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)NCc1ccccc1.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3.C10H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-9(2)11-8-10-6-4-3-5-7-10/h1-4,10H,5-7H2,(H,16,17);3-7,9,11H,8H2,1-2H3/t10-;/m0./s1
InChIKeySLRITGSNXIPVBQ-PPHPATTJSA-N
MW402.92 g/mol
LogP4.10
Rot. Bonds6

About N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 3042472) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID3042472
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)NCc1ccccc1.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3.C10H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-9(2)11-8-10-6-4-3-5-7-10/h1-4,10H,5-7H2,(H,16,17);3-7,9,11H,8H2,1-2H3/t10-;/m0./s1
InChIKeySLRITGSNXIPVBQ-PPHPATTJSA-N
XLogP4.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
(2S)-N-[(4-chlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49864950
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
N-[2-(4-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 3612505
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
N-[2-(4-chlorophenyl)ethyl]-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 4573991
4-Carbamoyl-2-[(4-chlorophenyl)formamido]butanoic acid
CID 3735034
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
(S)-1-((R)-1-Phenyl-ethylcarbamoyl)-pyrrolidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CID 44280567
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924

Frequently Asked Questions

What is the IUPAC name of N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 3042472) is N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is CC(C)NCc1ccccc1.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is SLRITGSNXIPVBQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12ClNO3.C10H15N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-9(2)11-8-10-6-4-3-5-7-10/h1-4,10H,5-7H2,(H,16,17);3-7,9,11H,8H2,1-2H3/t10-;/m0./s1.
What are the key properties of N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 402.92 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpropan-2-amine;(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3042472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).