2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid

C14H16N2O6 — CID 91687161

IUPAC2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C14H16N2O6/c1-22-14(19)9-4-6-15(7-5-9)12-3-2-10(16(20)21)8-11(12)13(17)18/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKeyFJVVPHLTWGAZCP-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.68
Rot. Bonds4

About 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid

2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid (PubChem CID 91687161) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
PubChem CID91687161
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C14H16N2O6/c1-22-14(19)9-4-6-15(7-5-9)12-3-2-10(16(20)21)8-11(12)13(17)18/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKeyFJVVPHLTWGAZCP-UHFFFAOYSA-N
XLogP1.68
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid (CID 91687161) is 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid is COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid?
The InChIKey is FJVVPHLTWGAZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-22-14(19)9-4-6-15(7-5-9)12-3-2-10(16(20)21)8-11(12)13(17)18/h2-3,8-9H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid?
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 91687161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).