[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate

C13H15FN2O4 — CID 175138014

IUPAC[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate
SMILESCNC(=O)c1ccc(NOC(=O)[C@@H]2CCOC2)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-12(17)10-3-2-9(6-11(10)14)16-20-13(18)8-4-5-19-7-8/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)/t8-/m1/s1
InChIKeyMADDNKGBDARXNO-MRVPVSSYSA-N
MW282.27 g/mol
LogP1.09
Rot. Bonds4

About [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate

[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate (PubChem CID 175138014) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate
PubChem CID175138014
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate
SMILESCNC(=O)c1ccc(NOC(=O)[C@@H]2CCOC2)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-12(17)10-3-2-9(6-11(10)14)16-20-13(18)8-4-5-19-7-8/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)/t8-/m1/s1
InChIKeyMADDNKGBDARXNO-MRVPVSSYSA-N
XLogP1.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate?
The IUPAC name of [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate (CID 175138014) is [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate.
What is the SMILES notation for [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate?
The canonical SMILES for [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate is CNC(=O)c1ccc(NOC(=O)[C@@H]2CCOC2)cc1F.
What is the InChIKey of [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate?
The InChIKey is MADDNKGBDARXNO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-15-12(17)10-3-2-9(6-11(10)14)16-20-13(18)8-4-5-19-7-8/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)/t8-/m1/s1.
What are the key properties of [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate?
[3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(methylcarbamoyl)anilino] (3R)-oxolane-3-carboxylate is sourced from PubChem (CID 175138014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).