propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate

C20H20FNO4 — CID 154718886

IUPACpropan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)ON=C(c2ccccc2F)[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H20FNO4/c1-13(2)25-19(23)20(24)16(12-14-8-4-3-5-9-14)18(22-26-20)15-10-6-7-11-17(15)21/h3-11,13,16,24H,12H2,1-2H3/t16-,20-/m0/s1
InChIKeyMBBPIYMKHBXGBT-JXFKEZNVSA-N
MW357.38 g/mol
LogP3.06
Rot. Bonds5

About propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate

propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate (PubChem CID 154718886) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate
PubChem CID154718886
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namepropan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)ON=C(c2ccccc2F)[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H20FNO4/c1-13(2)25-19(23)20(24)16(12-14-8-4-3-5-9-14)18(22-26-20)15-10-6-7-11-17(15)21/h3-11,13,16,24H,12H2,1-2H3/t16-,20-/m0/s1
InChIKeyMBBPIYMKHBXGBT-JXFKEZNVSA-N
XLogP3.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2981857
3-(2-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CID 649545
(S)-3-(3-((E)-1-Benzyloxyiminoethyl)phenyl)-2-ethoxypropanoic Acid
CID 25114869
(S)-3-(3-((E)-1-(4-Iodobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25114873
(S)-3-(3-((E)-1-(4-Trifluoromethylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115333
(2S)-2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoic acid
CID 25115790
(S)-2-Ethoxy-3-(3-(5-(4-iodophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116250
(S)-3-(3-((E)-1-(4-Fluorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25116813
3-Phenyl-4,5-dihydroisoxazole-5-carboxylic acid
CID 555517
(4Z)-4-[4-[(E)-1-(4-fluorophenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229787
(R)-3-(3-((E)-1-Benzyloxyiminoethyl)phenyl)-2-ethoxypropanoicAcid
CID 25114870
(S)-2-Ethoxy-3-(3-(5-(4-fluorophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25115793

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate (CID 154718886) is propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate is CC(C)OC(=O)[C@@]1(O)ON=C(c2ccccc2F)[C@@H]1Cc1ccccc1.
What is the InChIKey of propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate?
The InChIKey is MBBPIYMKHBXGBT-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-13(2)25-19(23)20(24)16(12-14-8-4-3-5-9-14)18(22-26-20)15-10-6-7-11-17(15)21/h3-11,13,16,24H,12H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate?
propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 154718886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).