1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid

C14H17FN2O4 — CID 107072245

IUPAC1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(Cc2ccc([N+](=O)[O-])c(F)c2)C1C(=O)O
InChIInChI=1S/C14H17FN2O4/c1-9-3-2-6-16(13(9)14(18)19)8-10-4-5-12(17(20)21)11(15)7-10/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyXUUJXGBFODDJDO-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.42
Rot. Bonds4

About 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid

1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107072245) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107072245
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(Cc2ccc([N+](=O)[O-])c(F)c2)C1C(=O)O
InChIInChI=1S/C14H17FN2O4/c1-9-3-2-6-16(13(9)14(18)19)8-10-4-5-12(17(20)21)11(15)7-10/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyXUUJXGBFODDJDO-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
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'}

Analyze 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442162
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072262
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
CID 116683698
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid (CID 107072245) is 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(Cc2ccc([N+](=O)[O-])c(F)c2)C1C(=O)O.
What is the InChIKey of 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is XUUJXGBFODDJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9-3-2-6-16(13(9)14(18)19)8-10-4-5-12(17(20)21)11(15)7-10/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid?
1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107072245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).