3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid

C12H12BrFN2O4 — CID 64891642

IUPAC3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cc(Br)ccc1F)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H12BrFN2O4/c13-7-1-2-8(14)9(5-7)15-11(19)16-12(10(17)18)3-4-20-6-12/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyKSEXIAPWIVETGK-UHFFFAOYSA-N
MW347.14 g/mol
LogP1.95
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid

3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64891642) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID64891642
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cc(Br)ccc1F)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H12BrFN2O4/c13-7-1-2-8(14)9(5-7)15-11(19)16-12(10(17)18)3-4-20-6-12/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyKSEXIAPWIVETGK-UHFFFAOYSA-N
XLogP1.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
CID 107285551
4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115293314
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
CID 114222535
3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64889078
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid (CID 64891642) is 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid is O=C(Nc1cc(Br)ccc1F)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is KSEXIAPWIVETGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c13-7-1-2-8(14)9(5-7)15-11(19)16-12(10(17)18)3-4-20-6-12/h1-2,5H,3-4,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 347.14 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).