prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate

C14H15FN2O3 — CID 59089140

IUPACprop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate
SMILESC=CCOC(=O)c1cc(COC[C@H](N)C#N)ccc1F
InChIInChI=1S/C14H15FN2O3/c1-2-5-20-14(18)12-6-10(3-4-13(12)15)8-19-9-11(17)7-16/h2-4,6,11H,1,5,8-9,17H2/t11-/m1/s1
InChIKeyVPCPPUBUBCUOLS-LLVKDONJSA-N
MW278.28 g/mol
LogP1.54
Rot. Bonds7

About prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate

prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate (PubChem CID 59089140) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate
PubChem CID59089140
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Nameprop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate
SMILESC=CCOC(=O)c1cc(COC[C@H](N)C#N)ccc1F
InChIInChI=1S/C14H15FN2O3/c1-2-5-20-14(18)12-6-10(3-4-13(12)15)8-19-9-11(17)7-16/h2-4,6,11H,1,5,8-9,17H2/t11-/m1/s1
InChIKeyVPCPPUBUBCUOLS-LLVKDONJSA-N
XLogP1.54
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile
CID 10988591
prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate
CID 22645463
prop-2-enyl 2-fluoro-4-hydroxybenzoate
CID 14852522
2-amino-3-prop-2-enoxypropanenitrile
CID 19739900
prop-2-enyl 3-(prop-2-enoxymethyl)benzoate
CID 167216465
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
prop-2-enyl (4S)-2-amino-6-chloro-4-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]-4H-chromene-3-carboxylate
CID 102466463
2-trimethylsilylethyl 5-(bromomethyl)-2-fluorobenzoate
CID 139974020

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate?
The IUPAC name of prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate (CID 59089140) is prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate.
What is the SMILES notation for prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate?
The canonical SMILES for prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate is C=CCOC(=O)c1cc(COC[C@H](N)C#N)ccc1F.
What is the InChIKey of prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate?
The InChIKey is VPCPPUBUBCUOLS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-2-5-20-14(18)12-6-10(3-4-13(12)15)8-19-9-11(17)7-16/h2-4,6,11H,1,5,8-9,17H2/t11-/m1/s1.
What are the key properties of prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate?
prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate has a molecular weight of 278.28 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate is sourced from PubChem (CID 59089140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).