3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

C13H14ClFN2O4 — CID 64893281

IUPAC3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H14ClFN2O4/c14-9-5-8(1-2-10(9)15)6-16-12(20)17-13(11(18)19)3-4-21-7-13/h1-2,5H,3-4,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyHULJEFRQTVDFAA-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.52
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64893281) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID64893281
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H14ClFN2O4/c14-9-5-8(1-2-10(9)15)6-16-12(20)17-13(11(18)19)3-4-21-7-13/h1-2,5H,3-4,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyHULJEFRQTVDFAA-UHFFFAOYSA-N
XLogP1.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (CID 64893281) is 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is HULJEFRQTVDFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-9-5-8(1-2-10(9)15)6-16-12(20)17-13(11(18)19)3-4-21-7-13/h1-2,5H,3-4,6-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64893281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).