[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol

C29H27NO — CID 134905488

IUPAC[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol
SMILESC[C@H]1[C@@H](C(O)c2ccccc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO/c1-22-27(28(31)23-14-6-2-7-15-23)30(22)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,27-28,31H,1H3/t22-,27-,28?,30?/m0/s1
InChIKeyGRMOCEQLAFXMAH-VHBFLMSNSA-N
MW405.54 g/mol
LogP5.78
Rot. Bonds6

About [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol

[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol (PubChem CID 134905488) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol
PubChem CID134905488
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol
SMILESC[C@H]1[C@@H](C(O)c2ccccc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO/c1-22-27(28(31)23-14-6-2-7-15-23)30(22)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,27-28,31H,1H3/t22-,27-,28?,30?/m0/s1
InChIKeyGRMOCEQLAFXMAH-VHBFLMSNSA-N
XLogP5.78
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol?
The IUPAC name of [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol (CID 134905488) is [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol.
What is the SMILES notation for [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol?
The canonical SMILES for [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol is C[C@H]1[C@@H](C(O)c2ccccc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol?
The InChIKey is GRMOCEQLAFXMAH-VHBFLMSNSA-N. The full InChI is InChI=1S/C29H27NO/c1-22-27(28(31)23-14-6-2-7-15-23)30(22)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,27-28,31H,1H3/t22-,27-,28?,30?/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol?
[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol has a molecular weight of 405.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol is sourced from PubChem (CID 134905488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).