methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C18H17NO4 — CID 12017185

IUPACmethyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1
InChIInChI=1S/C18H17NO4/c1-21-18(20)15-12-23-17(19-15)14-9-5-6-10-16(14)22-11-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyPCKQSQIQXMLOJL-HNNXBMFYSA-N
MW311.34 g/mol
LogP2.58
Rot. Bonds5

About methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 12017185) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID12017185
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1
InChIInChI=1S/C18H17NO4/c1-21-18(20)15-12-23-17(19-15)14-9-5-6-10-16(14)22-11-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyPCKQSQIQXMLOJL-HNNXBMFYSA-N
XLogP2.58
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 12017185) is methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2ccccc2OCc2ccccc2)=N1.
What is the InChIKey of methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is PCKQSQIQXMLOJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-18(20)15-12-23-17(19-15)14-9-5-6-10-16(14)22-11-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 12017185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).