2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

C13H16ClNO2 — CID 50989252

IUPAC2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-11-6-4-10(5-7-11)12-3-2-8-15(12)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3
InChIKeySQPAYSUNQXZZOE-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 50989252) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID50989252
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-11-6-4-10(5-7-11)12-3-2-8-15(12)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3
InChIKeySQPAYSUNQXZZOE-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 50989252) is 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SQPAYSUNQXZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-11-6-4-10(5-7-11)12-3-2-8-15(12)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 253.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 50989252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).