3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one

C18H26N2O — CID 93394731

IUPAC3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H]1C1CCNCC1
InChIInChI=1S/C18H26N2O/c21-18(9-8-15-5-2-1-3-6-15)20-14-4-7-17(20)16-10-12-19-13-11-16/h1-3,5-6,16-17,19H,4,7-14H2/t17-/m0/s1
InChIKeyMEWJGCMHKCCAPC-KRWDZBQOSA-N
MW286.42 g/mol
LogP2.61
Rot. Bonds4

About 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one

3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 93394731) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID93394731
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H]1C1CCNCC1
InChIInChI=1S/C18H26N2O/c21-18(9-8-15-5-2-1-3-6-15)20-14-4-7-17(20)16-10-12-19-13-11-16/h1-3,5-6,16-17,19H,4,7-14H2/t17-/m0/s1
InChIKeyMEWJGCMHKCCAPC-KRWDZBQOSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyclopropylpyrrolidin-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 136523441
2-(3-fluorophenyl)-1-[(2R)-2-piperidin-4-ylpyrrolidin-1-yl]ethanone
CID 93394778
2-(3-fluorophenyl)-1-(2-piperidin-4-ylpyrrolidin-1-yl)ethanone
CID 60979358
(2S)-2-piperidin-4-ylpyrrolidine-1-carboxylic acid
CID 134348850
2-amino-1-(2-piperidin-4-ylpiperidin-1-yl)ethanone
CID 173143766
S-(3-oxo-5-phenylpentyl) 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
CID 159388518
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
1-(3-phenylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 134074365
3-methoxy-3-methyl-1-(2-piperidin-4-ylpyrrolidin-1-yl)butan-1-one
CID 103019657
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
(2-methylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979228
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one (CID 93394731) is 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCC[C@H]1C1CCNCC1.
What is the InChIKey of 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is MEWJGCMHKCCAPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O/c21-18(9-8-15-5-2-1-3-6-15)20-14-4-7-17(20)16-10-12-19-13-11-16/h1-3,5-6,16-17,19H,4,7-14H2/t17-/m0/s1.
What are the key properties of 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one?
3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 93394731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).