1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid

C13H13FN2O5 — CID 107349886

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(=O)N(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H13FN2O5/c14-12-8(2-1-3-10(12)16(20)21)6-15-7-9(13(18)19)4-5-11(15)17/h1-3,9H,4-7H2,(H,18,19)
InChIKeyISJUQSWLLJADSR-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.56
Rot. Bonds4

About 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid

1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 107349886) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID107349886
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(=O)N(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H13FN2O5/c14-12-8(2-1-3-10(12)16(20)21)6-15-7-9(13(18)19)4-5-11(15)17/h1-3,9H,4-7H2,(H,18,19)
InChIKeyISJUQSWLLJADSR-UHFFFAOYSA-N
XLogP1.56
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 115980744
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid (CID 107349886) is 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid is O=C(O)C1CCC(=O)N(Cc2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is ISJUQSWLLJADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c14-12-8(2-1-3-10(12)16(20)21)6-15-7-9(13(18)19)4-5-11(15)17/h1-3,9H,4-7H2,(H,18,19).
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 107349886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).