4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid

C12H11Cl2FN2O4 — CID 107576429

IUPAC4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)NC1COCC1C(=O)O
InChIInChI=1S/C12H11Cl2FN2O4/c13-7-1-5(2-8(14)10(7)15)16-12(20)17-9-4-21-3-6(9)11(18)19/h1-2,6,9H,3-4H2,(H,18,19)(H2,16,17,20)
InChIKeyBOOZYSHFGRFEOG-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.35
Rot. Bonds3

About 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid

4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 107576429) has the molecular formula C12H11Cl2FN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID107576429
Molecular FormulaC12H11Cl2FN2O4
Molecular Weight337.13 g/mol
Exact Mass336.01
IUPAC Name4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)NC1COCC1C(=O)O
InChIInChI=1S/C12H11Cl2FN2O4/c13-7-1-5(2-8(14)10(7)15)16-12(20)17-9-4-21-3-6(9)11(18)19/h1-2,6,9H,3-4H2,(H,18,19)(H2,16,17,20)
InChIKeyBOOZYSHFGRFEOG-UHFFFAOYSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239543
4-[(3,4-dimethylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240339
4-[(2-chloro-4-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240939
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320322
4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240934
4-[(2,3-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239756
4-[(4-carbamoylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240931
4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241535
4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240535
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240770
4-[(4-amino-3,5-dichlorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82833163
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 107571616

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid (CID 107576429) is 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid is O=C(Nc1cc(Cl)c(F)c(Cl)c1)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is BOOZYSHFGRFEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O4/c13-7-1-5(2-8(14)10(7)15)16-12(20)17-9-4-21-3-6(9)11(18)19/h1-2,6,9H,3-4H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid?
4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 337.13 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107576429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).