methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate

C11H10FNO3 — CID 169482221

IUPACmethyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C=CC(N)=O)ccc1F
InChIInChI=1S/C11H10FNO3/c1-16-11(15)8-6-7(2-4-9(8)12)3-5-10(13)14/h2-6H,1H3,(H2,13,14)
InChIKeyLLPNXXMSKRUIJT-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.11
Rot. Bonds3

About methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate

methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate (PubChem CID 169482221) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
PubChem CID169482221
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(C=CC(N)=O)ccc1F
InChIInChI=1S/C11H10FNO3/c1-16-11(15)8-6-7(2-4-9(8)12)3-5-10(13)14/h2-6H,1H3,(H2,13,14)
InChIKeyLLPNXXMSKRUIJT-UHFFFAOYSA-N
XLogP1.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 55267143
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
3-(4-bromo-3-fluorophenyl)prop-2-enamide
CID 169482722
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
methyl 2-fluoro-5-iodobenzoate
CID 24820379
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate (CID 169482221) is methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate is COC(=O)c1cc(C=CC(N)=O)ccc1F.
What is the InChIKey of methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate?
The InChIKey is LLPNXXMSKRUIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-16-11(15)8-6-7(2-4-9(8)12)3-5-10(13)14/h2-6H,1H3,(H2,13,14).
What are the key properties of methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate?
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate has a molecular weight of 223.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate is sourced from PubChem (CID 169482221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).