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

C13H15ClN2O4 — CID 66249336

IUPAC4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c1-13(12(18)19)6-20-5-10(13)16-11(17)7-2-3-9(15)8(14)4-7/h2-4,10H,5-6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyPLWZTPZIBOAFKC-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.14
Rot. Bonds3

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

4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249336) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249336
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c1-13(12(18)19)6-20-5-10(13)16-11(17)7-2-3-9(15)8(14)4-7/h2-4,10H,5-6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyPLWZTPZIBOAFKC-UHFFFAOYSA-N
XLogP1.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.14
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-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 107675005
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid
CID 114326744
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
4-(1H-indole-6-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66257202
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250277
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
4-(4-carbamoyl-2-chloroanilino)-3-methyloxolane-3-carboxylic acid
CID 66249127
4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66255482
3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 66256432

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid (CID 66249336) is 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is PLWZTPZIBOAFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(12(18)19)6-20-5-10(13)16-11(17)7-2-3-9(15)8(14)4-7/h2-4,10H,5-6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).