4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid

C13H13BrClNO4 — CID 66255482

IUPAC4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClNO4/c1-13(12(18)19)6-20-5-10(13)16-11(17)8-3-2-7(14)4-9(8)15/h2-4,10H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyFGEZWFOQAOVCHG-UHFFFAOYSA-N
MW362.61 g/mol
LogP2.32
Rot. Bonds3

About 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66255482) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66255482
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Name4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClNO4/c1-13(12(18)19)6-20-5-10(13)16-11(17)8-3-2-7(14)4-9(8)15/h2-4,10H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyFGEZWFOQAOVCHG-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249336
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 80644457
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
4-[(5-fluoropyridine-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 104638322
3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66255670
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-[(2,5-dibromophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66249504
3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 66256432
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 107675005
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
2-[(2-chloro-4-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 106860690

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid (CID 66255482) is 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is FGEZWFOQAOVCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c1-13(12(18)19)6-20-5-10(13)16-11(17)8-3-2-7(14)4-9(8)15/h2-4,10H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 362.61 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66255482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).