1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid

C17H21N3O7 — CID 122106972

IUPAC1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)CNC(=O)c1ccc(N2CC(C)CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O7/c1-10-5-12(17(23)24)9-19(8-10)13-4-3-11(6-14(13)20(25)26)16(22)18-7-15(21)27-2/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyLVUWORISSOCLAR-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.04
Rot. Bonds6

About 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid

1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106972) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122106972
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)CNC(=O)c1ccc(N2CC(C)CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O7/c1-10-5-12(17(23)24)9-19(8-10)13-4-3-11(6-14(13)20(25)26)16(22)18-7-15(21)27-2/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyLVUWORISSOCLAR-UHFFFAOYSA-N
XLogP1.04
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122117427
1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122107049
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119575637
methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133422420
methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133309008

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid (CID 122106972) is 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid is COC(=O)CNC(=O)c1ccc(N2CC(C)CC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is LVUWORISSOCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-10-5-12(17(23)24)9-19(8-10)13-4-3-11(6-14(13)20(25)26)16(22)18-7-15(21)27-2/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).