1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid

C13H15FN2O4 — CID 106742659

IUPAC1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-8-4-9(13(17)18)2-3-15(8)11-5-10(14)6-12(7-11)16(19)20/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyXMKBDLSQOWTNDR-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.42
Rot. Bonds3

About 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid

1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742659) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106742659
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4/c1-8-4-9(13(17)18)2-3-15(8)11-5-10(14)6-12(7-11)16(19)20/h5-9H,2-4H2,1H3,(H,17,18)
InChIKeyXMKBDLSQOWTNDR-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.42
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-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314555
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097
1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285358
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
(3R)-1-(3-fluoro-5-nitrophenyl)piperidin-3-amine
CID 102986457
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742703
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methylpiperidine-4-carboxylic acid
CID 106742657

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid (CID 106742659) is 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is XMKBDLSQOWTNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-8-4-9(13(17)18)2-3-15(8)11-5-10(14)6-12(7-11)16(19)20/h5-9H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid?
1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).