3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid

C14H18N2O4 — CID 63135576

IUPAC3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
SMILESCc1ccc(N2CCCC(C)(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-4-5-11(8-12(10)16(19)20)15-7-3-6-14(2,9-15)13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyDHVJIRNWRODBQU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.59
Rot. Bonds3

About 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid

3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid (PubChem CID 63135576) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
PubChem CID63135576
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
SMILESCc1ccc(N2CCCC(C)(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-10-4-5-11(8-12(10)16(19)20)15-7-3-6-14(2,9-15)13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyDHVJIRNWRODBQU-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.59
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

1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013215
2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
CID 102658018
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
1-(4-carbamoylphenyl)-3-methylpiperidine-3-carboxylic acid
CID 63136252
1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid
CID 117011718
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid (CID 63135576) is 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid is Cc1ccc(N2CCCC(C)(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid?
The InChIKey is DHVJIRNWRODBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-4-5-11(8-12(10)16(19)20)15-7-3-6-14(2,9-15)13(17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid?
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63135576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).