4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid

C12H13BrN2O4 — CID 66240934

IUPAC4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cccc(Br)c1)NC1COCC1C(=O)O
InChIInChI=1S/C12H13BrN2O4/c13-7-2-1-3-8(4-7)14-12(18)15-10-6-19-5-9(10)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)(H2,14,15,18)
InChIKeyZXAPNJDAUAIULH-UHFFFAOYSA-N
MW329.15 g/mol
LogP1.67
Rot. Bonds3

About 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid

4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66240934) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID66240934
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cccc(Br)c1)NC1COCC1C(=O)O
InChIInChI=1S/C12H13BrN2O4/c13-7-2-1-3-8(4-7)14-12(18)15-10-6-19-5-9(10)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)(H2,14,15,18)
InChIKeyZXAPNJDAUAIULH-UHFFFAOYSA-N
XLogP1.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223965
4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240535
4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239564
4-[(3,4-dimethylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240339
4-[(4-carbamoylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240931
4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 107576429
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239543
4-[(2,3-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239756
2-(3-bromoanilino)cyclobutane-1-carboxylic acid
CID 103234478
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418
4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240540
4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241535

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid (CID 66240934) is 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid is O=C(Nc1cccc(Br)c1)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is ZXAPNJDAUAIULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-7-2-1-3-8(4-7)14-12(18)15-10-6-19-5-9(10)11(16)17/h1-4,9-10H,5-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66240934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).