propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate

C12H14FNO2 — CID 10632857

IUPACpropyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C(/N)c1ccccc1F
InChIInChI=1S/C12H14FNO2/c1-2-7-16-12(15)8-11(14)9-5-3-4-6-10(9)13/h3-6,8H,2,7,14H2,1H3/b11-8+
InChIKeyNNMVOWNOWIFFTL-DHZHZOJOSA-N
MW223.25 g/mol
LogP2.08
Rot. Bonds4

About propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate

propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 10632857) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate
PubChem CID10632857
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namepropyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C(/N)c1ccccc1F
InChIInChI=1S/C12H14FNO2/c1-2-7-16-12(15)8-11(14)9-5-3-4-6-10(9)13/h3-6,8H,2,7,14H2,1H3/b11-8+
InChIKeyNNMVOWNOWIFFTL-DHZHZOJOSA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.08
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-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141
1-(2-fluorophenyl)-3-propoxypropan-1-one
CID 105085598
(Z)-1-(2-fluorophenyl)prop-1-en-1-amine
CID 143204605
propyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711904
ethyl (E)-3-(2-fluorophenyl)-3-(4-methylphenyl)prop-2-enoate
CID 10779406
tridecyl 2-fluorobenzoate
CID 579690
propyl (Z)-3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592110
propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592111
3-fluoro-2-[methyl(propoxycarbonyl)amino]benzoic acid
CID 129317797
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate
CID 78760883
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate (CID 10632857) is propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate is CCCOC(=O)/C=C(/N)c1ccccc1F.
What is the InChIKey of propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is NNMVOWNOWIFFTL-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-2-7-16-12(15)8-11(14)9-5-3-4-6-10(9)13/h3-6,8H,2,7,14H2,1H3/b11-8+.
What are the key properties of propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate?
propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 223.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-amino-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 10632857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).