1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid

C14H15N3O5 — CID 122064632

IUPAC1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
SMILESO=C(NC1CC1)c1ccc(N2CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c18-13(15-10-2-3-10)8-1-4-11(12(5-8)17(21)22)16-6-9(7-16)14(19)20/h1,4-5,9-10H,2-3,6-7H2,(H,15,18)(H,19,20)
InChIKeyDJVKQMPQPKWDMY-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.01
Rot. Bonds5

About 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid

1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid (PubChem CID 122064632) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
PubChem CID122064632
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
SMILESO=C(NC1CC1)c1ccc(N2CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c18-13(15-10-2-3-10)8-1-4-11(12(5-8)17(21)22)16-6-9(7-16)14(19)20/h1,4-5,9-10H,2-3,6-7H2,(H,15,18)(H,19,20)
InChIKeyDJVKQMPQPKWDMY-UHFFFAOYSA-N
XLogP1.01
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
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

N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
CID 133292760
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26031798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid (CID 122064632) is 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid is O=C(NC1CC1)c1ccc(N2CC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid?
The InChIKey is DJVKQMPQPKWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c18-13(15-10-2-3-10)8-1-4-11(12(5-8)17(21)22)16-6-9(7-16)14(19)20/h1,4-5,9-10H,2-3,6-7H2,(H,15,18)(H,19,20).
What are the key properties of 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid?
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122064632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).