1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C24H36N2O3 — CID 171143577

IUPAC1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)C(=O)N1CCC(C2CN(C(=O)CCCc3ccccc3)CC2CO)CC1
InChIInChI=1S/C24H36N2O3/c1-18(2)24(29)25-13-11-20(12-14-25)22-16-26(15-21(22)17-27)23(28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20-22,27H,6,9-17H2,1-2H3
InChIKeyJILSVXRFTFOKEQ-UHFFFAOYSA-N
MW400.56 g/mol
LogP2.97
Rot. Bonds7

About 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 171143577) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID171143577
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESCC(C)C(=O)N1CCC(C2CN(C(=O)CCCc3ccccc3)CC2CO)CC1
InChIInChI=1S/C24H36N2O3/c1-18(2)24(29)25-13-11-20(12-14-25)22-16-26(15-21(22)17-27)23(28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20-22,27H,6,9-17H2,1-2H3
InChIKeyJILSVXRFTFOKEQ-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
CID 171142649
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(2-methyl-5-phenylpentanoyl)piperidine-4-carboxylic acid
CID 120512247
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95874166
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 90590148

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 171143577) is 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one is CC(C)C(=O)N1CCC(C2CN(C(=O)CCCc3ccccc3)CC2CO)CC1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is JILSVXRFTFOKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-18(2)24(29)25-13-11-20(12-14-25)22-16-26(15-21(22)17-27)23(28)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20-22,27H,6,9-17H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 400.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 171143577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).