2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid

C15H18N2O6 — CID 119178398

IUPAC2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C15H18N2O6/c1-23-11-2-3-13(17(21)22)12(9-11)15(20)16-6-4-10(5-7-16)8-14(18)19/h2-3,9-10H,4-8H2,1H3,(H,18,19)
InChIKeyDBOCVOLJZDTEDU-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.93
Rot. Bonds5

About 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid

2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 119178398) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
PubChem CID119178398
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C15H18N2O6/c1-23-11-2-3-13(17(21)22)12(9-11)15(20)16-6-4-10(5-7-16)8-14(18)19/h2-3,9-10H,4-8H2,1H3,(H,18,19)
InChIKeyDBOCVOLJZDTEDU-UHFFFAOYSA-N
XLogP1.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 154836645
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 103628835
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
2-[1-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)piperidin-4-yl]acetic acid
CID 120515547
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 119561001
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid (CID 119178398) is 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid is COc1ccc([N+](=O)[O-])c(C(=O)N2CCC(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is DBOCVOLJZDTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-23-11-2-3-13(17(21)22)12(9-11)15(20)16-6-4-10(5-7-16)8-14(18)19/h2-3,9-10H,4-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid?
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).