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

C16H25NO — CID 139039673

IUPAC(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol
SMILESCC(C)[C@H](O)[C@H]1[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C16H25NO/c1-11(2)15(18)14-13(17(14)16(3,4)5)12-9-7-6-8-10-12/h6-11,13-15,18H,1-5H3/t13-,14-,15+,17?/m1/s1
InChIKeyFMEDQMVXNWWCIJ-TUCDSHDJSA-N
MW247.38 g/mol
LogP3.23
Rot. Bonds3

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

(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol (PubChem CID 139039673) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol
PubChem CID139039673
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol
SMILESCC(C)[C@H](O)[C@H]1[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C16H25NO/c1-11(2)15(18)14-13(17(14)16(3,4)5)12-9-7-6-8-10-12/h6-11,13-15,18H,1-5H3/t13-,14-,15+,17?/m1/s1
InChIKeyFMEDQMVXNWWCIJ-TUCDSHDJSA-N
XLogP3.23
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane
CID 157105179
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
4,4-dimethyl-3-phenylpentan-2-ol
CID 91224802
(3R,4S)-1-tert-butyl-3,4-diphenylazetidin-2-one
CID 135070728
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
1-tert-butyl-2-phenylazetidin-3-amine
CID 86115793
2,3-dimethylbutane-2,3-diol;1-phenylethanol
CID 67631199
(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one
CID 139063841
(2S,3S,5R,6R)-1,3,5-trimethyl-2,6-diphenyl-4-propan-2-ylpiperidin-4-ol
CID 7112212
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(R)-phenyl-[(2S,3R)-3-phenyl-1-prop-2-enylaziridin-2-yl]methanol
CID 122372363
(R)-[(2R,3R)-1-cyclohexyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 92856808

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol?
The IUPAC name of (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol (CID 139039673) is (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol is CC(C)[C@H](O)[C@H]1[C@@H](c2ccccc2)N1C(C)(C)C.
What is the InChIKey of (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol?
The InChIKey is FMEDQMVXNWWCIJ-TUCDSHDJSA-N. The full InChI is InChI=1S/C16H25NO/c1-11(2)15(18)14-13(17(14)16(3,4)5)12-9-7-6-8-10-12/h6-11,13-15,18H,1-5H3/t13-,14-,15+,17?/m1/s1.
What are the key properties of (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol?
(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol has a molecular weight of 247.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 139039673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).