1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one

C17H23N3O4 — CID 84600030

IUPAC1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
SMILESCCOc1cccc(N2CCCC(N3CCCC3=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O4/c1-2-24-15-8-3-7-14(17(15)20(22)23)18-10-4-6-13(12-18)19-11-5-9-16(19)21/h3,7-8,13H,2,4-6,9-12H2,1H3
InChIKeyFSQZUBAASUYPCP-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.58
Rot. Bonds5

About 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one

1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one (PubChem CID 84600030) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
PubChem CID84600030
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
SMILESCCOc1cccc(N2CCCC(N3CCCC3=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O4/c1-2-24-15-8-3-7-14(17(15)20(22)23)18-10-4-6-13(12-18)19-11-5-9-16(19)21/h3,7-8,13H,2,4-6,9-12H2,1H3
InChIKeyFSQZUBAASUYPCP-UHFFFAOYSA-N
XLogP2.58
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
CID 107225458
ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate
CID 86816649
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
CID 91648240
1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol
CID 75485013
1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
(3S)-N-[(2-ethoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95765233
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one (CID 84600030) is 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one is CCOc1cccc(N2CCCC(N3CCCC3=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is FSQZUBAASUYPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-2-24-15-8-3-7-14(17(15)20(22)23)18-10-4-6-13(12-18)19-11-5-9-16(19)21/h3,7-8,13H,2,4-6,9-12H2,1H3.
What are the key properties of 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one?
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 333.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 84600030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).