4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid

C13H15FN2O5 — CID 114678900

IUPAC4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid
SMILESCC1CN(c2cc(C(=O)O)c([N+](=O)[O-])cc2F)CCC1O
InChIInChI=1S/C13H15FN2O5/c1-7-6-15(3-2-12(7)17)11-4-8(13(18)19)10(16(20)21)5-9(11)14/h4-5,7,12,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyPQEHADHDLKLDII-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.64
Rot. Bonds3

About 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid

4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid (PubChem CID 114678900) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid
PubChem CID114678900
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid
SMILESCC1CN(c2cc(C(=O)O)c([N+](=O)[O-])cc2F)CCC1O
InChIInChI=1S/C13H15FN2O5/c1-7-6-15(3-2-12(7)17)11-4-8(13(18)19)10(16(20)21)5-9(11)14/h4-5,7,12,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyPQEHADHDLKLDII-UHFFFAOYSA-N
XLogP1.64
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
5-(3-cyclopropylpyrazol-1-yl)-4-fluoro-2-nitrobenzoic acid
CID 62494806
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
CID 114678522

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid (CID 114678900) is 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid is CC1CN(c2cc(C(=O)O)c([N+](=O)[O-])cc2F)CCC1O.
What is the InChIKey of 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid?
The InChIKey is PQEHADHDLKLDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7-6-15(3-2-12(7)17)11-4-8(13(18)19)10(16(20)21)5-9(11)14/h4-5,7,12,17H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid?
4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 114678900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).