methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C18H17NO4 — CID 135026126

IUPACmethyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1ON=C([C@@H](O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)17-14(12-8-4-2-5-9-12)15(19-23-17)16(20)13-10-6-3-7-11-13/h2-11,14,16-17,20H,1H3/t14-,16+,17-/m1/s1
InChIKeyBBEGXCIXWKVPJB-HYVNUMGLSA-N
MW311.34 g/mol
LogP2.43
Rot. Bonds4

About methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 135026126) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID135026126
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1ON=C([C@@H](O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)17-14(12-8-4-2-5-9-12)15(19-23-17)16(20)13-10-6-3-7-11-13/h2-11,14,16-17,20H,1H3/t14-,16+,17-/m1/s1
InChIKeyBBEGXCIXWKVPJB-HYVNUMGLSA-N
XLogP2.43
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 135026126) is methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)[C@@H]1ON=C([C@@H](O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is BBEGXCIXWKVPJB-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-18(21)17-14(12-8-4-2-5-9-12)15(19-23-17)16(20)13-10-6-3-7-11-13/h2-11,14,16-17,20H,1H3/t14-,16+,17-/m1/s1.
What are the key properties of methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 135026126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).