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

C13H16ClNO2 — CID 43227598

IUPAC1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C(=O)CN2CCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-17-13-5-4-10(8-11(13)14)12(16)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyFAIDMCLELHIYEK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.63
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 43227598) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
PubChem CID43227598
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C(=O)CN2CCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-17-13-5-4-10(8-11(13)14)12(16)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyFAIDMCLELHIYEK-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82052906
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680385
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione
CID 62928596
1-(3-chloro-4-methoxyphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81204171
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone (CID 43227598) is 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone is COc1ccc(C(=O)CN2CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is FAIDMCLELHIYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13-5-4-10(8-11(13)14)12(16)9-15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone?
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 253.73 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).