4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid

C12H13ClN2O4 — CID 66239735

IUPAC4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESNc1cc(C(=O)NC2COCC2C(=O)O)ccc1Cl
InChIInChI=1S/C12H13ClN2O4/c13-8-2-1-6(3-9(8)14)11(16)15-10-5-19-4-7(10)12(17)18/h1-3,7,10H,4-5,14H2,(H,15,16)(H,17,18)
InChIKeyYYGJFIKQPTXHAO-UHFFFAOYSA-N
MW284.70 g/mol
LogP0.75
Rot. Bonds3

About 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid

4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66239735) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66239735
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESNc1cc(C(=O)NC2COCC2C(=O)O)ccc1Cl
InChIInChI=1S/C12H13ClN2O4/c13-8-2-1-6(3-9(8)14)11(16)15-10-5-19-4-7(10)12(17)18/h1-3,7,10H,4-5,14H2,(H,15,16)(H,17,18)
InChIKeyYYGJFIKQPTXHAO-UHFFFAOYSA-N
XLogP0.75
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-3,5-dichlorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82833163
4-[(2,5-dichlorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66221387
4-(naphthalene-2-carbonylamino)oxolane-3-carboxylic acid
CID 66223547
3-amino-4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 94413683
4-[(3-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66223322
4-[(3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223767
4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223965
3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63042958
4-[(3-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 80644088
4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]oxolane-3-carboxylic acid
CID 114326740
4-(pyridine-4-carbonylamino)oxolane-3-carboxylic acid
CID 66222895
(3R,4S)-4-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 69438976

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid (CID 66239735) is 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid is Nc1cc(C(=O)NC2COCC2C(=O)O)ccc1Cl.
What is the InChIKey of 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is YYGJFIKQPTXHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-8-2-1-6(3-9(8)14)11(16)15-10-5-19-4-7(10)12(17)18/h1-3,7,10H,4-5,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid?
4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 284.70 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-chlorobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66239735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).