3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid

C14H17FN2O4 — CID 63136387

IUPAC3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17FN2O4/c1-2-14(13(18)19)6-3-7-16(9-14)11-5-4-10(15)8-12(11)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyWPQLSCPMTXJNJJ-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.82
Rot. Bonds4

About 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid

3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid (PubChem CID 63136387) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
PubChem CID63136387
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17FN2O4/c1-2-14(13(18)19)6-3-7-16(9-14)11-5-4-10(15)8-12(11)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyWPQLSCPMTXJNJJ-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-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-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
3,3-difluoro-1-(4-fluoro-2-nitrophenyl)piperidine
CID 86810649
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
CID 63136304
1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63674101
1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 79827542
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147472
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
3-ethyl-1-(6-nitro-3-pyridinyl)piperidine-3-carboxylic acid
CID 63136353
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid (CID 63136387) is 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid?
The InChIKey is WPQLSCPMTXJNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-2-14(13(18)19)6-3-7-16(9-14)11-5-4-10(15)8-12(11)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid?
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63136387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).