N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide

C17H24N2O3 — CID 171142649

IUPACN-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)CCCc2ccccc2)CC1CO
InChIInChI=1S/C17H24N2O3/c1-13(21)18-16-11-19(10-15(16)12-20)17(22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-12H2,1H3,(H,18,21)
InChIKeyQKLUXFYOTQJXHV-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.96
Rot. Bonds6

About N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide

N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide (PubChem CID 171142649) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
PubChem CID171142649
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)CCCc2ccccc2)CC1CO
InChIInChI=1S/C17H24N2O3/c1-13(21)18-16-11-19(10-15(16)12-20)17(22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-12H2,1H3,(H,18,21)
InChIKeyQKLUXFYOTQJXHV-UHFFFAOYSA-N
XLogP0.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 171143577
N-[(3S,4R)-4-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
CID 110202536
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 110203063
N-[(3S,4R)-1-(5-oxo-5-phenylpentanoyl)-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70745092
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
5-phenylpentan-2-one
CID 16701
1-[4-(ethylamino)-3-methylpiperidin-1-yl]-4-phenylbutan-1-one
CID 114498565

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide (CID 171142649) is N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CN(C(=O)CCCc2ccccc2)CC1CO.
What is the InChIKey of N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide?
The InChIKey is QKLUXFYOTQJXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(21)18-16-11-19(10-15(16)12-20)17(22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-12H2,1H3,(H,18,21).
What are the key properties of N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide?
N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide has a molecular weight of 304.39 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171142649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).