1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid

C14H18N2O5 — CID 63670396

IUPAC1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(N2CCCC(C)(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(13(17)18)6-3-7-15(9-14)10-4-5-11(16(19)20)12(8-10)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyKEMZEKSTIVVDQY-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid

1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 63670396) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID63670396
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(N2CCCC(C)(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(13(17)18)6-3-7-15(9-14)10-4-5-11(16(19)20)12(8-10)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyKEMZEKSTIVVDQY-UHFFFAOYSA-N
XLogP2.29
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.29
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-3-carboxylic acid
CID 63670398
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
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
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid (CID 63670396) is 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid is COc1cc(N2CCCC(C)(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is KEMZEKSTIVVDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(13(17)18)6-3-7-15(9-14)10-4-5-11(16(19)20)12(8-10)21-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid?
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.29, 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)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63670396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).