1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid

C13H16N2O5 — CID 63670390

IUPAC1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
SMILESCOc1cc(N2CCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-20-12-8-9(5-6-10(12)15(18)19)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyKXBSWCZRIQATED-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.05
Rot. Bonds4

About 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid

1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid (PubChem CID 63670390) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
PubChem CID63670390
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
SMILESCOc1cc(N2CCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-20-12-8-9(5-6-10(12)15(18)19)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
InChIKeyKXBSWCZRIQATED-UHFFFAOYSA-N
XLogP2.05
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.05
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

1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 68593304
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
CID 71996360
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid (CID 63670390) is 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid is COc1cc(N2CCCCC2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid?
The InChIKey is KXBSWCZRIQATED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-12-8-9(5-6-10(12)15(18)19)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid?
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 63670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).