(1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol

C32H38N2O3 — CID 25180714

IUPAC(1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
SMILESCC1(C)COC([C@]2([C@@H](O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)OC2(C)C)=N1
InChIInChI=1S/C32H38N2O3/c1-30(2)23-36-29(33-30)32(31(3,4)37-32)28(35)27(20-24-14-8-5-9-15-24)34(21-25-16-10-6-11-17-25)22-26-18-12-7-13-19-26/h5-19,27-28,35H,20-23H2,1-4H3/t27-,28-,32-/m0/s1
InChIKeyRGPIPEPQDKBESM-HPSLPFNASA-N
MW498.67 g/mol
LogP5.42
Rot. Bonds10

About (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol

(1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol (PubChem CID 25180714) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
PubChem CID25180714
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name(1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
SMILESCC1(C)COC([C@]2([C@@H](O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)OC2(C)C)=N1
InChIInChI=1S/C32H38N2O3/c1-30(2)23-36-29(33-30)32(31(3,4)37-32)28(35)27(20-24-14-8-5-9-15-24)34(21-25-16-10-6-11-17-25)22-26-18-12-7-13-19-26/h5-19,27-28,35H,20-23H2,1-4H3/t27-,28-,32-/m0/s1
InChIKeyRGPIPEPQDKBESM-HPSLPFNASA-N
XLogP5.42
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol with MolForge

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Related Compounds

2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380256
3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
CID 134998508
(R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
CID 134998520
(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol
CID 134999019
(2S)-2-(dibenzylamino)-1-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
CID 135024481
(2S,3S)-2-[(1S)-1-(dibenzylamino)-2-phenylethyl]oxolan-3-ol
CID 10091632
(2S,3S)-2-[(1S)-1-(dibenzylamino)-2-phenylethyl]-3-methyloxolan-3-ol
CID 10476184
(3S,4S,7S)-6-benzyl-4-methyl-7-phenyl-1-oxa-6-azaspiro[2.5]octan-4-ol
CID 11809038
(1R,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
CID 25180715
(1R,2S)-2-(dibenzylamino)-1-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
CID 25180716
(1S,2S)-2-(dibenzylamino)-1-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
CID 25180900
(2S,3R,4R)-4-(dibenzylamino)-2-tetradecyloxolan-3-ol
CID 71501284

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol?
The IUPAC name of (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol (CID 25180714) is (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol is CC1(C)COC([C@]2([C@@H](O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)OC2(C)C)=N1.
What is the InChIKey of (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol?
The InChIKey is RGPIPEPQDKBESM-HPSLPFNASA-N. The full InChI is InChI=1S/C32H38N2O3/c1-30(2)23-36-29(33-30)32(31(3,4)37-32)28(35)27(20-24-14-8-5-9-15-24)34(21-25-16-10-6-11-17-25)22-26-18-12-7-13-19-26/h5-19,27-28,35H,20-23H2,1-4H3/t27-,28-,32-/m0/s1.
What are the key properties of (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol?
(1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol has a molecular weight of 498.67 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(dibenzylamino)-1-[(2R)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 25180714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).