[(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate

C17H21F2NO6 — CID 135016802

IUPAC[(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate
SMILESCC(C)(C)OC(=O)N[C@H]1C(O)O[C@@H](COC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C17H21F2NO6/c1-16(2,3)26-15(23)20-12-14(22)25-11(17(12,18)19)9-24-13(21)10-7-5-4-6-8-10/h4-8,11-12,14,22H,9H2,1-3H3,(H,20,23)/t11-,12-,14?/m0/s1
InChIKeyZSJCDLQEYQBIQW-VHBIQUBJSA-N
MW373.35 g/mol
LogP2.09
Rot. Bonds4

About [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate

[(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate (PubChem CID 135016802) has the molecular formula C17H21F2NO6 and a molecular weight of 373.35 g/mol. Its IUPAC name is [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate
PubChem CID135016802
Molecular FormulaC17H21F2NO6
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Name[(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate
SMILESCC(C)(C)OC(=O)N[C@H]1C(O)O[C@@H](COC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C17H21F2NO6/c1-16(2,3)26-15(23)20-12-14(22)25-11(17(12,18)19)9-24-13(21)10-7-5-4-6-8-10/h4-8,11-12,14,22H,9H2,1-3H3,(H,20,23)/t11-,12-,14?/m0/s1
InChIKeyZSJCDLQEYQBIQW-VHBIQUBJSA-N
XLogP2.09
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate (CID 135016802) is [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate is CC(C)(C)OC(=O)N[C@H]1C(O)O[C@@H](COC(=O)c2ccccc2)C1(F)F.
What is the InChIKey of [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate?
The InChIKey is ZSJCDLQEYQBIQW-VHBIQUBJSA-N. The full InChI is InChI=1S/C17H21F2NO6/c1-16(2,3)26-15(23)20-12-14(22)25-11(17(12,18)19)9-24-13(21)10-7-5-4-6-8-10/h4-8,11-12,14,22H,9H2,1-3H3,(H,20,23)/t11-,12-,14?/m0/s1.
What are the key properties of [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate?
[(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate has a molecular weight of 373.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3,3-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 135016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).