tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate

C14H17NO2 — CID 10799523

IUPACtert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)N=C1c1ccccc1
InChIInChI=1S/C14H17NO2/c1-13(2,3)17-12(16)14(4)11(15-14)10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m1/s1
InChIKeyOEQQLJPXPUITJN-CQSZACIVSA-N
MW231.30 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate

tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate (PubChem CID 10799523) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate
PubChem CID10799523
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nametert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)N=C1c1ccccc1
InChIInChI=1S/C14H17NO2/c1-13(2,3)17-12(16)14(4)11(15-14)10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m1/s1
InChIKeyOEQQLJPXPUITJN-CQSZACIVSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 2-isocyano-3-phenylpropionate
CID 2769436
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
CID 230424
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
CID 11106816
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
CID 134969410
Methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate
CID 146169173
2-Methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146169314
Methyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146170098
Methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate
CID 146170099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate (CID 10799523) is tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate is CC(C)(C)OC(=O)[C@]1(C)N=C1c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate?
The InChIKey is OEQQLJPXPUITJN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2,3)17-12(16)14(4)11(15-14)10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate?
tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-3-phenylazirine-2-carboxylate is sourced from PubChem (CID 10799523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).