1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid

C15H18N2O7 — CID 119349917

IUPAC1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C(=O)O)CC2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H18N2O7/c1-23-12-8-10(7-11(17(21)22)13(12)24-2)14(18)16-5-3-9(4-6-16)15(19)20/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyNTVJMBUEYRDBMX-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.55
Rot. Bonds5

About 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid

1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 119349917) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID119349917
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C(=O)O)CC2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C15H18N2O7/c1-23-12-8-10(7-11(17(21)22)13(12)24-2)14(18)16-5-3-9(4-6-16)15(19)20/h7-9H,3-6H2,1-2H3,(H,19,20)
InChIKeyNTVJMBUEYRDBMX-UHFFFAOYSA-N
XLogP1.55
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chloro-3-methoxy-5-nitrobenzoyl)piperidine-4-carboxamide
CID 156695356
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
CID 154359204
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031265

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid (CID 119349917) is 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid is COc1cc(C(=O)N2CCC(C(=O)O)CC2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is NTVJMBUEYRDBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7/c1-23-12-8-10(7-11(17(21)22)13(12)24-2)14(18)16-5-3-9(4-6-16)15(19)20/h7-9H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid?
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119349917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).