(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid

C13H14ClNO3 — CID 118093412

IUPAC(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@]1(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C13H14ClNO3/c14-11(16)13(7-4-8-15(13)12(17)18)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18)/t13-/m0/s1
InChIKeyLBBPYNDZGCZLIJ-ZDUSSCGKSA-N
MW267.71 g/mol
LogP2.51
Rot. Bonds3

About (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid

(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid (PubChem CID 118093412) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
PubChem CID118093412
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@]1(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C13H14ClNO3/c14-11(16)13(7-4-8-15(13)12(17)18)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18)/t13-/m0/s1
InChIKeyLBBPYNDZGCZLIJ-ZDUSSCGKSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-benzyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 159272717
2-amino-2-benzylpiperidine-1-carboxylic acid
CID 151407806
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122032957
2-benzyl-1-methylpiperidine-2-carboxylic acid
CID 84796305
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71391116
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 46884615
2-(2-benzyl-1-methylpyrrolidine-2-carbonyl)oxyacetic acid
CID 67819839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid (CID 118093412) is (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@]1(Cc1ccccc1)C(=O)Cl.
What is the InChIKey of (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid?
The InChIKey is LBBPYNDZGCZLIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-11(16)13(7-4-8-15(13)12(17)18)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid?
(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118093412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).