2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone

C17H23ClN2O — CID 99928537

IUPAC2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC[C@H](N2CCCCC2)C1
InChIInChI=1S/C17H23ClN2O/c18-15-6-4-14(5-7-15)12-17(21)20-11-8-16(13-20)19-9-2-1-3-10-19/h4-7,16H,1-3,8-13H2/t16-/m0/s1
InChIKeyXAVQWBVMFOQDIJ-INIZCTEOSA-N
MW306.84 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone (PubChem CID 99928537) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
PubChem CID99928537
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC[C@H](N2CCCCC2)C1
InChIInChI=1S/C17H23ClN2O/c18-15-6-4-14(5-7-15)12-17(21)20-11-8-16(13-20)19-9-2-1-3-10-19/h4-7,16H,1-3,8-13H2/t16-/m0/s1
InChIKeyXAVQWBVMFOQDIJ-INIZCTEOSA-N
XLogP2.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63591390
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
2-(2,4-difluorophenyl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 97051443
2-(2,4-difluorophenyl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 86284380
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone (CID 99928537) is 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CC[C@H](N2CCCCC2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone?
The InChIKey is XAVQWBVMFOQDIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23ClN2O/c18-15-6-4-14(5-7-15)12-17(21)20-11-8-16(13-20)19-9-2-1-3-10-19/h4-7,16H,1-3,8-13H2/t16-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone has a molecular weight of 306.84 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99928537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).