1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one

C20H30N2O2 — CID 91921192

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C20H30N2O2/c23-15-18-13-21-14-19(18)17-9-11-22(12-10-17)20(24)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,21,23H,4,7-15H2/t18-,19-/m0/s1
InChIKeyPXAMZFRWSIIFFV-OALUTQOASA-N
MW330.47 g/mol
LogP2.08
Rot. Bonds6

About 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one

1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 91921192) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID91921192
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C20H30N2O2/c23-15-18-13-21-14-19(18)17-9-11-22(12-10-17)20(24)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,21,23H,4,7-15H2/t18-,19-/m0/s1
InChIKeyPXAMZFRWSIIFFV-OALUTQOASA-N
XLogP2.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

N-(trans-4-Hydroxycyclohexyl)-6-phenylhexanamide
CID 154665740
N-(4-hydroxycyclohexyl)-3-(3-phenylpropyl)cyclopentane-1-carboxamide
CID 166630816
N-(4-hydroxycyclohexyl)-3-(2-phenylethyl)cyclopentane-1-carboxamide
CID 166635919
4-(hydroxymethyl)-N-(3-phenylpropyl)cyclohexane-1-carboxamide
CID 51354311
{4-[(3S,4S)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}[4-(trifluoromethyl)phenyl]methanone
CID 91921183
N-(3-hydroxypropyl)-2,2-diphenyl-acetamide
CID 18368821
Sinulariapeptide E
CID 139591013
4-phenyl-1-(4-tetrahydro-1H-pyrrol-3-ylpiperidino)-1-butanone
CID 91921252
1-Piperidinepropanamide, alpha-(2-hydroxy-1-phenylethyl)-
CID 3062957
1-Pyrrolidinepropanamide, alpha-(2-hydroxy-1-phenylethyl)-
CID 3062962
[(3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70709374
(3S*,4R*)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70743121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one (CID 91921192) is 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is PXAMZFRWSIIFFV-OALUTQOASA-N. The full InChI is InChI=1S/C20H30N2O2/c23-15-18-13-21-14-19(18)17-9-11-22(12-10-17)20(24)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,21,23H,4,7-15H2/t18-,19-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one?
1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 330.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 91921192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).