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

C13H16ClNO2 — CID 176997579

IUPAC2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1C1CCCN1C(=O)CCl
InChIInChI=1S/C13H16ClNO2/c1-17-12-7-3-2-5-10(12)11-6-4-8-15(11)13(16)9-14/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyOCVYKGCMEPLZFR-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds3

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

2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 176997579) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID176997579
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1C1CCCN1C(=O)CCl
InChIInChI=1S/C13H16ClNO2/c1-17-12-7-3-2-5-10(12)11-6-4-8-15(11)13(16)9-14/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyOCVYKGCMEPLZFR-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'}

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Related Compounds

1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 118763073
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118763003
1-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 125156811
5-(dimethylamino)-2-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 45245591
2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997608
[4-(aminomethyl)phenyl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 119316524
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 118787227
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 176997579) is 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccccc1C1CCCN1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OCVYKGCMEPLZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-12-7-3-2-5-10(12)11-6-4-8-15(11)13(16)9-14/h2-3,5,7,11H,4,6,8-9H2,1H3.
What are the key properties of 2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[2-(2-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-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 176997579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).