3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid

C15H18N2O6 — CID 119184809

IUPAC3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCOCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H18N2O6/c1-23-9-10-3-2-4-16(8-10)14(18)11-5-12(15(19)20)7-13(6-11)17(21)22/h5-7,10H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyWMLXEZYQGGDRHR-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.79
Rot. Bonds5

About 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid

3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid (PubChem CID 119184809) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID119184809
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCOCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H18N2O6/c1-23-9-10-3-2-4-16(8-10)14(18)11-5-12(15(19)20)7-13(6-11)17(21)22/h5-7,10H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyWMLXEZYQGGDRHR-UHFFFAOYSA-N
XLogP1.79
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
[3-(methoxymethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 90504931
3-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183712
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(2-chloro-6-methyl-4-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 104954666
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(3,5-difluoro-4-hydrazinylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106588873
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
5-[3-(methoxymethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685568

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid (CID 119184809) is 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid is COCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The InChIKey is WMLXEZYQGGDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-23-9-10-3-2-4-16(8-10)14(18)11-5-12(15(19)20)7-13(6-11)17(21)22/h5-7,10H,2-4,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119184809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).