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

C14H15N3O7 — CID 122064617

IUPAC1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
SMILESCOC(=O)CNC(=O)c1ccc(N2CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O7/c1-24-12(18)5-15-13(19)8-2-3-10(11(4-8)17(22)23)16-6-9(7-16)14(20)21/h2-4,9H,5-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyIJBLXEOQQBIUJG-UHFFFAOYSA-N
MW337.29 g/mol
LogP0.02
Rot. Bonds6

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

1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid (PubChem CID 122064617) has the molecular formula C14H15N3O7 and a molecular weight of 337.29 g/mol. Its IUPAC name is 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
PubChem CID122064617
Molecular FormulaC14H15N3O7
Molecular Weight337.29 g/mol
Exact Mass337.09
IUPAC Name1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
SMILESCOC(=O)CNC(=O)c1ccc(N2CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O7/c1-24-12(18)5-15-13(19)8-2-3-10(11(4-8)17(22)23)16-6-9(7-16)14(20)21/h2-4,9H,5-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyIJBLXEOQQBIUJG-UHFFFAOYSA-N
XLogP0.02
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.02
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'}

Analyze 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
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
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid (CID 122064617) is 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid is COC(=O)CNC(=O)c1ccc(N2CC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid?
The InChIKey is IJBLXEOQQBIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O7/c1-24-12(18)5-15-13(19)8-2-3-10(11(4-8)17(22)23)16-6-9(7-16)14(20)21/h2-4,9H,5-7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid?
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid has a molecular weight of 337.29 g/mol, XLogP of 0.02, 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]azetidine-3-carboxylic acid is sourced from PubChem (CID 122064617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).