methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate

C11H13NO2 — CID 101194105

IUPACmethyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)N1C
InChIInChI=1S/C11H13NO2/c1-12-9(10(12)11(13)14-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-,12?/m0/s1
InChIKeyKHBXJOTWIMQEDN-HVFQMFNGSA-N
MW191.23 g/mol
LogP1.21
Rot. Bonds2

About methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate

methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate (PubChem CID 101194105) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
PubChem CID101194105
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)N1C
InChIInChI=1S/C11H13NO2/c1-12-9(10(12)11(13)14-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-,12?/m0/s1
InChIKeyKHBXJOTWIMQEDN-HVFQMFNGSA-N
XLogP1.21
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
methyl (4R,5S)-3-methyl-2-oxo-1,5-diphenylimidazolidine-4-carboxylate
CID 11220613
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
CID 11186331
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
(4-fluorophenyl)-(1-methyl-3-phenylaziridin-2-yl)methanone
CID 166441417

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate (CID 101194105) is methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)N1C.
What is the InChIKey of methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate?
The InChIKey is KHBXJOTWIMQEDN-HVFQMFNGSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-9(10(12)11(13)14-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-,12?/m0/s1.
What are the key properties of methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate?
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 101194105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).