prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate

C16H18FNO5 — CID 16759080

IUPACprop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-4-8-23-15(20)13(10(2)19)14(18-16(21)22-3)11-6-5-7-12(17)9-11/h4-7,9,13-14H,1,8H2,2-3H3,(H,18,21)
InChIKeyVEOISNCOJUMUBA-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.16
Rot. Bonds7

About prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate

prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate (PubChem CID 16759080) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
PubChem CID16759080
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Nameprop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-4-8-23-15(20)13(10(2)19)14(18-16(21)22-3)11-6-5-7-12(17)9-11/h4-7,9,13-14H,1,8H2,2-3H3,(H,18,21)
InChIKeyVEOISNCOJUMUBA-UHFFFAOYSA-N
XLogP2.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate (CID 16759080) is prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(F)c1.
What is the InChIKey of prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The InChIKey is VEOISNCOJUMUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-4-8-23-15(20)13(10(2)19)14(18-16(21)22-3)11-6-5-7-12(17)9-11/h4-7,9,13-14H,1,8H2,2-3H3,(H,18,21).
What are the key properties of prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate has a molecular weight of 323.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate is sourced from PubChem (CID 16759080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).