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

C13H14BrFN2O4 — CID 107628968

IUPAC5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O4/c14-9-3-1-7(15)5-10(9)17-13(20)16-6-8-2-4-11(21-8)12(18)19/h1,3,5,8,11H,2,4,6H2,(H,18,19)(H2,16,17,20)
InChIKeyGZNPFOVRKFQUOO-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.34
Rot. Bonds4

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

5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 107628968) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
PubChem CID107628968
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)Nc1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O4/c14-9-3-1-7(15)5-10(9)17-13(20)16-6-8-2-4-11(21-8)12(18)19/h1,3,5,8,11H,2,4,6H2,(H,18,19)(H2,16,17,20)
InChIKeyGZNPFOVRKFQUOO-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 107368736
5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
CID 114001953
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
1-(2-bromo-5-fluorophenyl)-3-cyclobutylurea
CID 103755930
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 107949352
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
1-(cyclopropylmethyl)-3-(2,5-difluorophenyl)urea
CID 3873240
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
5-[[(2,5-dichlorophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 71919491
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid (CID 107628968) is 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid is O=C(NCC1CCC(C(=O)O)O1)Nc1cc(F)ccc1Br.
What is the InChIKey of 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is GZNPFOVRKFQUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c14-9-3-1-7(15)5-10(9)17-13(20)16-6-8-2-4-11(21-8)12(18)19/h1,3,5,8,11H,2,4,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid?
5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 361.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107628968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).