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

C14H17NO3 — CID 102464820

IUPACmethyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(CCc2ccccc2)O[C@@H]1C
InChIInChI=1S/C14H17NO3/c1-10-13(14(16)17-2)15-12(18-10)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyMCGBDGWJZMLNKI-MFKMUULPSA-N
MW247.29 g/mol
LogP1.98
Rot. Bonds4

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

methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 102464820) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID102464820
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(CCc2ccccc2)O[C@@H]1C
InChIInChI=1S/C14H17NO3/c1-10-13(14(16)17-2)15-12(18-10)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyMCGBDGWJZMLNKI-MFKMUULPSA-N
XLogP1.98
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
methyl (4S)-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 13657821
2-Phenyl-2-oxazoline-4-carboxylic acid tert-butyl ester
CID 11736742
methylethyl (3E)-2-methyl-4-phenyl-3-azabut-3-enoate
CID 4209985
4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
CID 230424
Isopropyl 2-phenyl-2-oxazoline-4-carboxylate
CID 589632
(4S, 5R) 5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid methyl ester
CID 719713
5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
CID 11106816
5(4H)-Oxazolone, 4-methyl-2-(phenylmethyl)-
CID 12246765
Ethyl 5-benzyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206125
2-benzyl-5-oxo-4H-oxazole-4-carbaldehyde
CID 408673
methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 25229394

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 102464820) is methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(CCc2ccccc2)O[C@@H]1C.
What is the InChIKey of methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is MCGBDGWJZMLNKI-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-13(14(16)17-2)15-12(18-10)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-methyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102464820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).