2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone

C13H16ClNO2 — CID 82088330

IUPAC2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
SMILESCOc1ccc(CC(=O)C2CCCN2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-17-13-5-4-9(7-10(13)14)8-12(16)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeySYRGNQPKVVKMCE-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.21
Rot. Bonds4

About 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone

2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone (PubChem CID 82088330) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
PubChem CID82088330
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
SMILESCOc1ccc(CC(=O)C2CCCN2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-17-13-5-4-9(7-10(13)14)8-12(16)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeySYRGNQPKVVKMCE-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
2-[(3-chloro-4-methoxyphenyl)methyl]piperidine
CID 82084437
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
2-(2-fluoro-3-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547496
1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
CID 116547889
2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 147204256
N-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296053
2-(2,3-dichlorophenyl)-1-pyrrolidin-2-ylethanone
CID 107311274
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
N-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119263557
(2S)-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 166226032

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone (CID 82088330) is 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone is COc1ccc(CC(=O)C2CCCN2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
The InChIKey is SYRGNQPKVVKMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13-5-4-9(7-10(13)14)8-12(16)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone has a molecular weight of 253.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone is sourced from PubChem (CID 82088330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).