methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate

C11H10FNO3 — CID 146170223

IUPACmethyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(OC)cc1
InChIInChI=1S/C11H10FNO3/c1-15-8-5-3-7(4-6-8)9-11(12,13-9)10(14)16-2/h3-6H,1-2H3
InChIKeyAAXNJURYPRNFMK-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate

methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate (PubChem CID 146170223) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate
PubChem CID146170223
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(OC)cc1
InChIInChI=1S/C11H10FNO3/c1-15-8-5-3-7(4-6-8)9-11(12,13-9)10(14)16-2/h3-6H,1-2H3
InChIKeyAAXNJURYPRNFMK-UHFFFAOYSA-N
XLogP1.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 4189325
(S)-methyl 5-(4-(benzyloxy)phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 59164837
methyl (Z)-12-[(4-methoxyphenyl)methylideneamino]octadec-9-enoate
CID 118714916
3-(4-methoxyphenyl)isoxazol-5(4H)-one
CID 459101
(1R,3R)-1-(4-Methoxy-phenyl)-5-phenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 832360
[4-[(2S)-4-oxo-6-phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-2-yl]phenyl] acetate
CID 474681
potassium (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037387
[4-[(2R,3R)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
CID 44461384
Methyl 2-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 4616549
(4R)-4-(2-fluoroprop-2-enyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazol-5-one
CID 135015518
Methyl 3-(2,4-dimethoxyphenyl)-2-fluoroazirine-2-carboxylate
CID 146170222
tert-butyl (2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoate
CID 166445593

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate?
The IUPAC name of methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate (CID 146170223) is methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate.
What is the SMILES notation for methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate?
The canonical SMILES for methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate?
The InChIKey is AAXNJURYPRNFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-15-8-5-3-7(4-6-8)9-11(12,13-9)10(14)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate?
methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate has a molecular weight of 223.20 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-(4-methoxyphenyl)azirine-2-carboxylate is sourced from PubChem (CID 146170223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).