ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate

C16H21NO3 — CID 132540786

IUPACethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1=N[C@@H](CC(C)C)O[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-19-16(18)14-15(12-8-6-5-7-9-12)20-13(17-14)10-11(2)3/h5-9,11,13,15H,4,10H2,1-3H3/t13-,15-/m1/s1
InChIKeyAPIWCKIWZMJHLG-UKRRQHHQSA-N
MW275.35 g/mol
LogP3.13
Rot. Bonds5

About ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate

ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 132540786) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID132540786
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1=N[C@@H](CC(C)C)O[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-19-16(18)14-15(12-8-6-5-7-9-12)20-13(17-14)10-11(2)3/h5-9,11,13,15H,4,10H2,1-3H3/t13-,15-/m1/s1
InChIKeyAPIWCKIWZMJHLG-UKRRQHHQSA-N
XLogP3.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3-ethyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 3906814
methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 25229394
(4s,5s)-2-Phenyl-4-(methoxycarbonyl)-5-isopropyloxazoline
CID 398460
methyl (4R,5S)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11032196
trans-4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11195076
4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11615392
methyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11805844
4-Benzyl-2-phenyloxazol-5(2H)-one
CID 71463854
Benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 90275291
2-Phenyl-4-isopropyl-5-oxazolone
CID 129811190
methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate
CID 91268959
Ethyl 2,5-diphenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 314752

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate (CID 132540786) is ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1=N[C@@H](CC(C)C)O[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is APIWCKIWZMJHLG-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-19-16(18)14-15(12-8-6-5-7-9-12)20-13(17-14)10-11(2)3/h5-9,11,13,15H,4,10H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-2-(2-methylpropyl)-5-phenyl-2,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 132540786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).