1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid

C14H18N2O5 — CID 63124556

IUPAC1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(N2CCC(C)(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-14(13(17)18)5-7-15(8-6-14)11-4-3-10(21-2)9-12(11)16(19)20/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyJKTSWRMNZYGPEZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.29
Rot. Bonds4

About 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid

1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124556) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63124556
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(N2CCC(C)(C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-14(13(17)18)5-7-15(8-6-14)11-4-3-10(21-2)9-12(11)16(19)20/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyJKTSWRMNZYGPEZ-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': 'anil_di_alk_C(246)', '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

1-(4-methoxy-2-nitrophenyl)-3,3-dimethylpiperazine
CID 82993789
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 3928743
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid (CID 63124556) is 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid is COc1ccc(N2CCC(C)(C(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is JKTSWRMNZYGPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(13(17)18)5-7-15(8-6-14)11-4-3-10(21-2)9-12(11)16(19)20/h3-4,9H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid?
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-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-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).