2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C22H26N2O2 — CID 101334198

IUPAC2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOC[C@@H](c1ccccc1)N1[C@H](c2ccccc2)[C@@H]1C1=NC(C)(C)CO1
InChIInChI=1S/C22H26N2O2/c1-22(2)15-26-21(23-22)20-19(17-12-8-5-9-13-17)24(20)18(14-25-3)16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20+,24?/m0/s1
InChIKeyPNJXZQWGHRXEIK-SLLHVTCXSA-N
MW350.46 g/mol
LogP4.01
Rot. Bonds6

About 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 101334198) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID101334198
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOC[C@@H](c1ccccc1)N1[C@H](c2ccccc2)[C@@H]1C1=NC(C)(C)CO1
InChIInChI=1S/C22H26N2O2/c1-22(2)15-26-21(23-22)20-19(17-12-8-5-9-13-17)24(20)18(14-25-3)16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20+,24?/m0/s1
InChIKeyPNJXZQWGHRXEIK-SLLHVTCXSA-N
XLogP4.01
TPSA33.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole
CID 101334197
2-[(1S,2R)-4-methoxy-2-phenylcyclopent-3-en-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101079470
2-[(2S)-1-benzylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134858997
1-(2-methoxy-1-phenylethyl)pyrrolidine
CID 59124240
4,4-dimethyl-2-[(2R,3S)-2-methyl-3-phenyl-1-[(1R)-1-phenylethyl]aziridin-2-yl]-5H-1,3-oxazole
CID 101334205
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
2-[(2S)-3,3-diphenyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102371178
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,2-diphenylethanone
CID 15892645
(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
CID 11057528
(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine
CID 12030449
N-(2-methoxy-1-phenylethyl)cyclopentanamine
CID 84596036
2-[1-(2-methoxy-1-phenylethyl)piperidin-2-yl]acetic acid
CID 103466206

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 101334198) is 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is COC[C@@H](c1ccccc1)N1[C@H](c2ccccc2)[C@@H]1C1=NC(C)(C)CO1.
What is the InChIKey of 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is PNJXZQWGHRXEIK-SLLHVTCXSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-22(2)15-26-21(23-22)20-19(17-12-8-5-9-13-17)24(20)18(14-25-3)16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3/t18-,19+,20+,24?/m0/s1.
What are the key properties of 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 350.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 101334198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).