3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C12H15ClN2O3 — CID 107321493

IUPAC3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c13-9-2-1-3-10(16)8(9)6-15-5-4-12(14,7-15)11(17)18/h1-3,16H,4-7,14H2,(H,17,18)
InChIKeyDAISGQVZIPJCPA-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.03
Rot. Bonds3

About 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321493) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107321493
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c13-9-2-1-3-10(16)8(9)6-15-5-4-12(14,7-15)11(17)18/h1-3,16H,4-7,14H2,(H,17,18)
InChIKeyDAISGQVZIPJCPA-UHFFFAOYSA-N
XLogP1.03
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-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

1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107321075
1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114322212
3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324306
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324529
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
3-amino-1-(furan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107321382
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107321493) is 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)C1.
What is the InChIKey of 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DAISGQVZIPJCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-9-2-1-3-10(16)8(9)6-15-5-4-12(14,7-15)11(17)18/h1-3,16H,4-7,14H2,(H,17,18).
What are the key properties of 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.72 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).