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

C13H16ClNO3 — CID 113277181

IUPAC1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)C1
InChIInChI=1S/C13H16ClNO3/c1-13(12(17)18)5-6-15(8-13)7-9-10(14)3-2-4-11(9)16/h2-4,16H,5-8H2,1H3,(H,17,18)
InChIKeyHPFOHWUJBVHMFL-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.34
Rot. Bonds3

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

1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 113277181) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID113277181
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)C1
InChIInChI=1S/C13H16ClNO3/c1-13(12(17)18)5-6-15(8-13)7-9-10(14)3-2-4-11(9)16/h2-4,16H,5-8H2,1H3,(H,17,18)
InChIKeyHPFOHWUJBVHMFL-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-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-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124421
1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114322212
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046247
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046255
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 113277181) is 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2c(O)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HPFOHWUJBVHMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(12(17)18)5-6-15(8-13)7-9-10(14)3-2-4-11(9)16/h2-4,16H,5-8H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113277181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).