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

C13H15NO3 — CID 11499619

IUPACmethyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(CCc2ccccc2)=N1
InChIInChI=1S/C13H15NO3/c1-16-13(15)11-9-17-12(14-11)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyLISUGZTZFVIYTE-NSHDSACASA-N
MW233.27 g/mol
LogP1.59
Rot. Bonds4

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

methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11499619) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11499619
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(CCc2ccccc2)=N1
InChIInChI=1S/C13H15NO3/c1-16-13(15)11-9-17-12(14-11)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
InChIKeyLISUGZTZFVIYTE-NSHDSACASA-N
XLogP1.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
Ethyl N-(oxomethylidene)phenylalaninate
CID 12370705
methyl (4S)-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 13657821
benzyl (4S)-2-benzyl-4,5-dihydrooxazole-4-carboxylate
CID 46201291
methyl (4S)-2-[(E)-2-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 156010549
methyl (4S)-2-[(E)-2-(4-methylphenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 156016022
4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
CID 230424
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
Isopropyl 2-phenyl-2-oxazoline-4-carboxylate
CID 589632
5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
CID 11106816
5(4H)-Oxazolone, 4-methyl-2-(phenylmethyl)-
CID 12246765

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11499619) is methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(CCc2ccccc2)=N1.
What is the InChIKey of methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is LISUGZTZFVIYTE-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-13(15)11-9-17-12(14-11)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11499619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).