azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C12H15ClN2O3 — CID 3042466

IUPACazanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.[NH4+]
InChIInChI=1S/C12H12ClNO3.H3N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;/h1-4,10H,5-7H2,(H,16,17);1H3/t10-;/m0./s1
InChIKeyWPAJACCNFDWWFP-PPHPATTJSA-N
MW270.72 g/mol
LogP0.96
Rot. Bonds3

About azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042466) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameazanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042466
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nameazanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.[NH4+]
InChIInChI=1S/C12H12ClNO3.H3N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;/h1-4,10H,5-7H2,(H,16,17);1H3/t10-;/m0./s1
InChIKeyWPAJACCNFDWWFP-PPHPATTJSA-N
XLogP0.96
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.96
H-Bond Donors ≤ 51
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
(S)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 10900113
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
(R)-1-Benzyl-5-carboxy-2-pyrrolidinone
CID 23390401
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
(2R,4R)-4-Amino-1-(4-chloro-benzyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302932

Frequently Asked Questions

What is the IUPAC name of azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042466) is azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.[NH4+].
What is the InChIKey of azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is WPAJACCNFDWWFP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12ClNO3.H3N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;/h1-4,10H,5-7H2,(H,16,17);1H3/t10-;/m0./s1.
What are the key properties of azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 270.72 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).