methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

C16H21NO3 — CID 535211

IUPACmethyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=C(c2ccccc2)OC1C
InChIInChI=1S/C16H21NO3/c1-5-11(2)16(15(18)19-4)12(3)20-14(17-16)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChIKeyRDZQWDQXCCACKP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 535211) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID535211
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=C(c2ccccc2)OC1C
InChIInChI=1S/C16H21NO3/c1-5-11(2)16(15(18)19-4)12(3)20-14(17-16)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChIKeyRDZQWDQXCCACKP-UHFFFAOYSA-N
XLogP2.81
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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Related Compounds

Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
6-Phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 504604
benzyl (4S)-2-(p-tolyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201336
2-Phenyl-2-oxazoline-4-carboxylic acid tert-butyl ester
CID 11736742
Isopropyl 2-phenyl-2-oxazoline-4-carboxylate
CID 589632

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 535211) is methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is CCC(C)C1(C(=O)OC)N=C(c2ccccc2)OC1C.
What is the InChIKey of methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is RDZQWDQXCCACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-11(2)16(15(18)19-4)12(3)20-14(17-16)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3.
What are the key properties of methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-yl-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 535211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).