2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate

C13H14FNO2 — CID 146169314

IUPAC2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
SMILESCC(C)COC(=O)C1(F)N=C1c1ccccc1
InChIInChI=1S/C13H14FNO2/c1-9(2)8-17-12(16)13(14)11(15-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyWEYSGNFPONVJNC-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.35
Rot. Bonds4

About 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate

2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate (PubChem CID 146169314) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
PubChem CID146169314
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
SMILESCC(C)COC(=O)C1(F)N=C1c1ccccc1
InChIInChI=1S/C13H14FNO2/c1-9(2)8-17-12(16)13(14)11(15-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyWEYSGNFPONVJNC-UHFFFAOYSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.35
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

Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
4-benzyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 322725
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
Ethyl N-(oxomethylidene)phenylalaninate
CID 12370705
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
methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
CID 122203371
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
Benzyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146169172

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate?
The IUPAC name of 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate (CID 146169314) is 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate is CC(C)COC(=O)C1(F)N=C1c1ccccc1.
What is the InChIKey of 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate?
The InChIKey is WEYSGNFPONVJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9(2)8-17-12(16)13(14)11(15-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate?
2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate is sourced from PubChem (CID 146169314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).