methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate

C16H21NO3 — CID 10636124

IUPACmethyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](C(C)(C)C)N=C1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)15-17-14(11-8-6-5-7-9-11)12(20-15)10-13(18)19-4/h5-9,12,15H,10H2,1-4H3/t12-,15-/m0/s1
InChIKeySCEOXQYXMMOYID-WFASDCNBSA-N
MW275.35 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate

methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate (PubChem CID 10636124) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate
PubChem CID10636124
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](C(C)(C)C)N=C1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)15-17-14(11-8-6-5-7-9-11)12(20-15)10-13(18)19-4/h5-9,12,15H,10H2,1-4H3/t12-,15-/m0/s1
InChIKeySCEOXQYXMMOYID-WFASDCNBSA-N
XLogP2.81
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate with MolForge

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Related Compounds

Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
2-Methyl-4-benzyl-5-oxazolone
CID 86161812
Ethyl 2-ethylimino-2-phenylacetate
CID 125476677
Ethyl 2-(2-ethoxybutylimino)-2-(4-fluorophenyl)acetate
CID 90825205
2-Isopropyl-4-phenyloxazol-5(2H)-one
CID 12280444
2-Methyl-4-phenyloxazol-5(2H)-one
CID 12343184
2-(2-Methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-4-phenyl-1,3-oxazol-5-one
CID 12728819
ethyl 3-[(4E)-4-benzylidene-3,4-dihydro-2H-pyrrol-5-yl]propanoate
CID 13621087
ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate
CID 14547776
2,3-Dimethyl-5-phenyl-2,3-dihydro-1,4-oxazin-6-one
CID 121015528
2-Methyl-4-phenylethyl-5-oxazolone
CID 129810518
ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate
CID 132540786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate (CID 10636124) is methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate is COC(=O)C[C@@H]1O[C@@H](C(C)(C)C)N=C1c1ccccc1.
What is the InChIKey of methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate?
The InChIKey is SCEOXQYXMMOYID-WFASDCNBSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)15-17-14(11-8-6-5-7-9-11)12(20-15)10-13(18)19-4/h5-9,12,15H,10H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate?
methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate is sourced from PubChem (CID 10636124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).