1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid

C13H15FN2O4 — CID 43443753

IUPAC1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c14-10-4-5-11(16(19)20)9(7-10)8-15-6-2-1-3-12(15)13(17)18/h4-5,7,12H,1-3,6,8H2,(H,17,18)
InChIKeyPKTZRVZGNUBHTJ-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.17
Rot. Bonds4

About 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid

1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 43443753) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID43443753
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c14-10-4-5-11(16(19)20)9(7-10)8-15-6-2-1-3-12(15)13(17)18/h4-5,7,12H,1-3,6,8H2,(H,17,18)
InChIKeyPKTZRVZGNUBHTJ-UHFFFAOYSA-N
XLogP2.17
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.17
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-[(5-fluoro-2-nitrophenyl)methyl]piperidine-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-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid (CID 43443753) is 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is PKTZRVZGNUBHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-10-4-5-11(16(19)20)9(7-10)8-15-6-2-1-3-12(15)13(17)18/h4-5,7,12H,1-3,6,8H2,(H,17,18).
What are the key properties of 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43443753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).