(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C15H19NO2 — CID 11322544

IUPAC(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@@]2(C)O[C@@H]2c2ccccc2)=N1
InChIInChI=1S/C15H19NO2/c1-10(2)12-9-17-14(16-12)15(3)13(18-15)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyJOTFYLNHOWGOPS-NFAWXSAZSA-N
MW245.32 g/mol
LogP2.97
Rot. Bonds3

About (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 11322544) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID11322544
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@@]2(C)O[C@@H]2c2ccccc2)=N1
InChIInChI=1S/C15H19NO2/c1-10(2)12-9-17-14(16-12)15(3)13(18-15)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyJOTFYLNHOWGOPS-NFAWXSAZSA-N
XLogP2.97
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
(4S)-2-(3-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
CID 17756809
((4S,5S)-2-methyl-5-phenyl(1,3-oxazolin-4-yl))methoxymethane
CID 6732872
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
4-Isopropyl-2-phenyl-4,5-dihydrooxazole
CID 21626139
4-(Methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 103584
(4S,5R)-2-tert-butyl-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101417791
(4S,5S)-2-[(2S)-3,3-bis(4-methylphenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101717471
4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
(4S)-4-propan-2-yl-2-[(2R)-3,3,4,4-tetramethyl-2-phenyloxetan-2-yl]-4,5-dihydro-1,3-oxazole
CID 134927603
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 11322544) is (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC([C@@]2(C)O[C@@H]2c2ccccc2)=N1.
What is the InChIKey of (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is JOTFYLNHOWGOPS-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)12-9-17-14(16-12)15(3)13(18-15)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13-,15+/m1/s1.
What are the key properties of (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 245.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11322544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).