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

C14H15FN2O5 — CID 122119652

IUPAC1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H15FN2O5/c1-8-4-9(14(19)20)7-16(6-8)13(18)11-3-2-10(15)5-12(11)17(21)22/h2-3,5,8-9H,4,6-7H2,1H3,(H,19,20)
InChIKeyVBPRBPMJHLCUQH-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.92
Rot. Bonds3

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

1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119652) has the molecular formula C14H15FN2O5 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119652
Molecular FormulaC14H15FN2O5
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H15FN2O5/c1-8-4-9(14(19)20)7-16(6-8)13(18)11-3-2-10(15)5-12(11)17(21)22/h2-3,5,8-9H,4,6-7H2,1H3,(H,19,20)
InChIKeyVBPRBPMJHLCUQH-UHFFFAOYSA-N
XLogP1.92
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.92
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'}

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Related Compounds

azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 102937599
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119652) is 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is VBPRBPMJHLCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5/c1-8-4-9(14(19)20)7-16(6-8)13(18)11-3-2-10(15)5-12(11)17(21)22/h2-3,5,8-9H,4,6-7H2,1H3,(H,19,20).
What are the key properties of 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 310.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).