methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate

C14H16FNO2 — CID 146170148

IUPACmethyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H16FNO2/c1-13(2,3)10-7-5-9(6-8-10)11-14(15,16-11)12(17)18-4/h5-8H,1-4H3
InChIKeyLRLWKKGJXNBUFF-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.63
Rot. Bonds2

About methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate

methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate (PubChem CID 146170148) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate
PubChem CID146170148
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Namemethyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H16FNO2/c1-13(2,3)10-7-5-9(6-8-10)11-14(15,16-11)12(17)18-4/h5-8H,1-4H3
InChIKeyLRLWKKGJXNBUFF-UHFFFAOYSA-N
XLogP2.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
CID 134969410
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
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
2H-Azirine-2-carboxylic acid, 3-phenyl-, methyl ester
CID 431243
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-5-phenyl-, methyl ester
CID 3839051
methyl (2S)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 11816888
ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 67463209
(2R)-5-(3-fluoro-phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid methyl ester
CID 69472271

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate (CID 146170148) is methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate?
The InChIKey is LRLWKKGJXNBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-13(2,3)10-7-5-9(6-8-10)11-14(15,16-11)12(17)18-4/h5-8H,1-4H3.
What are the key properties of methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate?
methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate is sourced from PubChem (CID 146170148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).