(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol

C38H46N2O2 — CID 139039670

IUPAC(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol
SMILESCC(C)(C)N1[C@@H]([C@@H](O)c2ccccc2)[C@H]1c1ccccc1.CC(C)(C)N1[C@@H]([C@@H](O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/2C19H23NO/c2*1-19(2,3)20-16(14-10-6-4-7-11-14)17(20)18(21)15-12-8-5-9-13-15/h2*4-13,16-18,21H,1-3H3/t2*16-,17-,18+,20?/m11/s1
InChIKeyBOBVVYTXXPUPPJ-APLQYGOGSA-N
MW562.80 g/mol
LogP7.89
Rot. Bonds6

About (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol

(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol (PubChem CID 139039670) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol
PubChem CID139039670
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC Name(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol
SMILESCC(C)(C)N1[C@@H]([C@@H](O)c2ccccc2)[C@H]1c1ccccc1.CC(C)(C)N1[C@@H]([C@@H](O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/2C19H23NO/c2*1-19(2,3)20-16(14-10-6-4-7-11-14)17(20)18(21)15-12-8-5-9-13-15/h2*4-13,16-18,21H,1-3H3/t2*16-,17-,18+,20?/m11/s1
InChIKeyBOBVVYTXXPUPPJ-APLQYGOGSA-N
XLogP7.89
TPSA46.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Benzhydrylpiperazin-1-yl)-1-phenylethanol
CID 2809776
1,2-Diphenyl-2-[4-(2-phenylethyl)piperazin-1-yl]ethanol
CID 12505416
2-[4-[(4-Methylphenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrate;hydrochloride
CID 90668368
(1S,2S)-2-[2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]ethylamino]-1,2-diphenylethanol
CID 90680251
(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 134956322
diphenyl-[(2S)-1-tritylaziridin-2-yl]methanol
CID 10972689
(1S,2R)-2-[diphenylphosphoryl(methyl)amino]-1,2-diphenylethanol
CID 139038736
2-[Benzyl-(2-hydroxy-2-phenylethyl)amino]-1-phenylethanol
CID 420459
(R)-phenyl-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methanol
CID 10956080
(1R,1'R)-2,2'-(benzylazanediyl)bis(1-phenylethan-1-ol)
CID 11078547
(1R,2S)-2-(dibenzylamino)-1-(2-diphenylphosphanylphenyl)propan-1-ol
CID 11954626
(1R,2S)-1-phenyl-2-(N,N-dibenzylamino)-1-propanol
CID 12105160

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol?
The IUPAC name of (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol (CID 139039670) is (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol.
What is the SMILES notation for (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol?
The canonical SMILES for (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol is CC(C)(C)N1[C@@H]([C@@H](O)c2ccccc2)[C@H]1c1ccccc1.CC(C)(C)N1[C@@H]([C@@H](O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol?
The InChIKey is BOBVVYTXXPUPPJ-APLQYGOGSA-N. The full InChI is InChI=1S/2C19H23NO/c2*1-19(2,3)20-16(14-10-6-4-7-11-14)17(20)18(21)15-12-8-5-9-13-15/h2*4-13,16-18,21H,1-3H3/t2*16-,17-,18+,20?/m11/s1.
What are the key properties of (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol?
(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol has a molecular weight of 562.80 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol is sourced from PubChem (CID 139039670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).