tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate

C21H25NO3 — CID 11515617

IUPACtert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate
SMILESC[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO3/c1-15-18(22(15)19(23)25-20(2,3)4)21(24,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18,24H,1-4H3/t15-,18-,22?/m0/s1
InChIKeyQGSGJMWHRMXHRJ-CIQNTRFYSA-N
MW339.44 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate

tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate (PubChem CID 11515617) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate
PubChem CID11515617
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate
SMILESC[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO3/c1-15-18(22(15)19(23)25-20(2,3)4)21(24,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18,24H,1-4H3/t15-,18-,22?/m0/s1
InChIKeyQGSGJMWHRMXHRJ-CIQNTRFYSA-N
XLogP3.93
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 5-[hydroxy(diphenyl)methyl]-3-propan-2-ylimidazolidine-1-carboxylate
CID 5231720
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 71739896
tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 58591086
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 101399997
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (2S)-7-chloro-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10526899

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate (CID 11515617) is tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate is C[C@H]1[C@@H](C(O)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate?
The InChIKey is QGSGJMWHRMXHRJ-CIQNTRFYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-18(22(15)19(23)25-20(2,3)4)21(24,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,18,24H,1-4H3/t15-,18-,22?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate?
tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate is sourced from PubChem (CID 11515617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).