(2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide

C23H33N3O3 — CID 164636115

IUPAC(2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)CCC(=O)N1CCC(N2C(=O)CC[C@H]2C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H33N3O3/c1-17(2)8-10-21(27)25-14-12-19(13-15-25)26-20(9-11-22(26)28)23(29)24-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,24,29)/t20-/m0/s1
InChIKeyLSTNCCFIKDNWKI-FQEVSTJZSA-N
MW399.54 g/mol
LogP2.72
Rot. Bonds7

About (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 164636115) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID164636115
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)CCC(=O)N1CCC(N2C(=O)CC[C@H]2C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H33N3O3/c1-17(2)8-10-21(27)25-14-12-19(13-15-25)26-20(9-11-22(26)28)23(29)24-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,24,29)/t20-/m0/s1
InChIKeyLSTNCCFIKDNWKI-FQEVSTJZSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxamide
CID 15682110
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
N-benzyl-1-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373746
N-benzyl-5-oxo-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 21291420
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 47085415
N-benzyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 103876130
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
N-benzyl-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]piperidine-4-carboxamide
CID 38063702

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide (CID 164636115) is (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide is CC(C)CCC(=O)N1CCC(N2C(=O)CC[C@H]2C(=O)NCc2ccccc2)CC1.
What is the InChIKey of (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LSTNCCFIKDNWKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(2)8-10-21(27)25-14-12-19(13-15-25)26-20(9-11-22(26)28)23(29)24-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,24,29)/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[1-(4-methylpentanoyl)piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 164636115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).