3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

C21H32N2O — CID 92991594

IUPAC3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1C[C@@H](CN2CCCCC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H32N2O/c1-17(2)13-21(24)23-15-19(14-22-11-7-4-8-12-22)20(16-23)18-9-5-3-6-10-18/h3,5-6,9-10,17,19-20H,4,7-8,11-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyRFLJFNBXSGUVIM-WOJBJXKFSA-N
MW328.50 g/mol
LogP3.76
Rot. Bonds5

About 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 92991594) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID92991594
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1C[C@@H](CN2CCCCC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H32N2O/c1-17(2)13-21(24)23-15-19(14-22-11-7-4-8-12-22)20(16-23)18-9-5-3-6-10-18/h3,5-6,9-10,17,19-20H,4,7-8,11-16H2,1-2H3/t19-,20-/m1/s1
InChIKeyRFLJFNBXSGUVIM-WOJBJXKFSA-N
XLogP3.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate
CID 42863641
(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 92992141
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
CID 120744624
2-cyclopentyl-1-[(3S,4R)-3-(4-fluorophenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 92991702
2-cyclopentyl-1-[3-(4-fluorophenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062674
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
2-(4-methoxyphenyl)-1-[3-(4-methylphenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062679

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 92991594) is 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1C[C@@H](CN2CCCCC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is RFLJFNBXSGUVIM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H32N2O/c1-17(2)13-21(24)23-15-19(14-22-11-7-4-8-12-22)20(16-23)18-9-5-3-6-10-18/h3,5-6,9-10,17,19-20H,4,7-8,11-16H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 328.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92991594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).