1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid

C13H16ClNO3 — CID 117022263

IUPAC1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2C)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8-10(13(16)17)5-6-15(8)9-3-4-12(18-2)11(14)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyRXBLPSINNNOOAM-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.65
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid

1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 117022263) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID117022263
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CCC(C(=O)O)C2C)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8-10(13(16)17)5-6-15(8)9-3-4-12(18-2)11(14)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyRXBLPSINNNOOAM-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid (CID 117022263) is 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid is COc1ccc(N2CCC(C(=O)O)C2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RXBLPSINNNOOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-10(13(16)17)5-6-15(8)9-3-4-12(18-2)11(14)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117022263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).