1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid

C15H18N2O6 — CID 122083688

IUPAC1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CC(C(=O)O)CCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-9-3-4-11(15(19)20)8-16(9)14(18)10-5-6-12(17(21)22)13(7-10)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,19,20)
InChIKeySNYNKPLTAJAZJM-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.93
Rot. Bonds4

About 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid

1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083688) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122083688
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CC(C(=O)O)CCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-9-3-4-11(15(19)20)8-16(9)14(18)10-5-6-12(17(21)22)13(7-10)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,19,20)
InChIKeySNYNKPLTAJAZJM-UHFFFAOYSA-N
XLogP1.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.93
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-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112684
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119597126
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 164592163
1-[3-(4-chloro-2-nitrophenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113506
6-methyl-1-(4-prop-2-enoxybenzoyl)piperidine-3-carboxylic acid
CID 122083617

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid (CID 122083688) is 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid is COc1cc(C(=O)N2CC(C(=O)O)CCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is SNYNKPLTAJAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-9-3-4-11(15(19)20)8-16(9)14(18)10-5-6-12(17(21)22)13(7-10)23-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid?
1-(3-methoxy-4-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 1.93, 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-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).