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

C13H14ClFN2O4 — CID 66078140

IUPAC1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14ClFN2O4/c1-13(12(18)19)3-2-4-16(7-13)10-6-9(15)8(14)5-11(10)17(20)21/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeyRPKLNCBXWUDWMG-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.08
Rot. Bonds3

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

1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 66078140) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID66078140
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14ClFN2O4/c1-13(12(18)19)3-2-4-16(7-13)10-6-9(15)8(14)5-11(10)17(20)21/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeyRPKLNCBXWUDWMG-UHFFFAOYSA-N
XLogP3.08
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.08
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-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-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-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136232
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779331

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid (CID 66078140) is 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2cc(F)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is RPKLNCBXWUDWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-13(12(18)19)3-2-4-16(7-13)10-6-9(15)8(14)5-11(10)17(20)21/h5-6H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 66078140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).