5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one

C16H22N4O4 — CID 95344927

IUPAC5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C16H22N4O4/c21-15-6-5-14(20(23)24)11-19(15)12-16(22)18-9-3-4-13(10-18)17-7-1-2-8-17/h5-6,11,13H,1-4,7-10,12H2/t13-/m1/s1
InChIKeyXZRIHHSSQCUHQK-CYBMUJFWSA-N
MW334.38 g/mol
LogP0.84
Rot. Bonds4

About 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one

5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one (PubChem CID 95344927) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
PubChem CID95344927
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C16H22N4O4/c21-15-6-5-14(20(23)24)11-19(15)12-16(22)18-9-3-4-13(10-18)17-7-1-2-8-17/h5-6,11,13H,1-4,7-10,12H2/t13-/m1/s1
InChIKeyXZRIHHSSQCUHQK-CYBMUJFWSA-N
XLogP0.84
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]acetamide
CID 60513578
5-amino-1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]pyridin-2-one
CID 62816871
1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 42928816
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356458
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one;hydrochloride
CID 119437225
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324412
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 95775228
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
N-(2-chlorophenyl)-2-[4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetamide
CID 55732995

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one (CID 95344927) is 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC[C@@H](N2CCCC2)C1.
What is the InChIKey of 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one?
The InChIKey is XZRIHHSSQCUHQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O4/c21-15-6-5-14(20(23)24)11-19(15)12-16(22)18-9-3-4-13(10-18)17-7-1-2-8-17/h5-6,11,13H,1-4,7-10,12H2/t13-/m1/s1.
What are the key properties of 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one?
5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one has a molecular weight of 334.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 95344927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).