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

C14H17NO2 — CID 101267687

IUPAC(4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@H]2O[C@@H]2c2ccccc2)=N1
InChIInChI=1S/C14H17NO2/c1-9(2)11-8-16-14(15-11)13-12(17-13)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyWHMMPYUJQQFGKV-UPJWGTAASA-N
MW231.30 g/mol
LogP2.58
Rot. Bonds3

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

(4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 101267687) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID101267687
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@H]2O[C@@H]2c2ccccc2)=N1
InChIInChI=1S/C14H17NO2/c1-9(2)11-8-16-14(15-11)13-12(17-13)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyWHMMPYUJQQFGKV-UPJWGTAASA-N
XLogP2.58
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.58
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,5S)-(-)-2-Ethyl-5-phenyl-2-oxazoline-4-methanol
CID 11041893
Mls002667700
CID 244135
(4S,5S)-(-)-2-Methyl-5-phenyl-2-oxazoline-4-methanol
CID 719469
((4S,5S)-2-Phenyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394814
(4R,5S)-4-Fluoromethyl-4,5-dihydro-2-methyl-5-phenyl-1,3-oxazole
CID 25020817
((4S,5S)-2-methyl-5-phenyl(1,3-oxazolin-4-yl))methoxymethane
CID 6732872
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
4-Methyl-2-phenyloxazoline
CID 11469237
2-Methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12387932
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
4-Ethyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 15076225

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 101267687) is (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC([C@H]2O[C@@H]2c2ccccc2)=N1.
What is the InChIKey of (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is WHMMPYUJQQFGKV-UPJWGTAASA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)11-8-16-14(15-11)13-12(17-13)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(2S,3R)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 231.30 g/mol, XLogP of 2.58, 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)-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101267687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).