methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate

C15H19NO4 — CID 11832702

IUPACmethyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(CO)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)12-15(9-17,14(18)19-3)16-13(20-12)11-7-5-4-6-8-11/h4-8,10,12,17H,9H2,1-3H3/t12-,15-/m0/s1
InChIKeyJBXLDEAQAFTMBD-WFASDCNBSA-N
MW277.32 g/mol
LogP1.39
Rot. Bonds4

About methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (PubChem CID 11832702) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
PubChem CID11832702
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(CO)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)12-15(9-17,14(18)19-3)16-13(20-12)11-7-5-4-6-8-11/h4-8,10,12,17H,9H2,1-3H3/t12-,15-/m0/s1
InChIKeyJBXLDEAQAFTMBD-WFASDCNBSA-N
XLogP1.39
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R,5S)-4-[(2R,3S)-2-hydroxy-3-methoxycarbonylnonyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 69135024
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11784140
methyl (4S,5S)-2,5-diphenyl-4-[(4-propan-2-ylphenyl)methyl]-5H-1,3-oxazole-4-carboxylate
CID 130327798
methyl 4-(1-hydroxyethyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 570115
methyl 5-methyl-4-(2-nitroethyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 616232
methyl (4S,5R)-4-benzyl-5-(furan-2-yl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327741
[(2R,3R)-2-hydroxy-3-methoxycarbonylnonyl] (4R,5S)-4-methyl-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 91237810
methyl (4S,5S)-4-benzyl-2-(4-ethylphenyl)-5-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130360929
methyl 5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 11514602
methyl (4R,5R)-4-ethyl-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 58807302

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (CID 11832702) is methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@@]1(CO)N=C(c2ccccc2)O[C@H]1C(C)C.
What is the InChIKey of methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is JBXLDEAQAFTMBD-WFASDCNBSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)12-15(9-17,14(18)19-3)16-13(20-12)11-7-5-4-6-8-11/h4-8,10,12,17H,9H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11832702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).