ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate

C13H14FNO4 — CID 134397365

IUPACethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(OC(C)=O)=C(/N)c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-3-18-13(17)12(19-8(2)16)11(15)9-5-4-6-10(14)7-9/h4-7H,3,15H2,1-2H3/b12-11-
InChIKeyJOWBQWZMJAPBCY-QXMHVHEDSA-N
MW267.26 g/mol
LogP1.58
Rot. Bonds4

About ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate

ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 134397365) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate
PubChem CID134397365
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(OC(C)=O)=C(/N)c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-3-18-13(17)12(19-8(2)16)11(15)9-5-4-6-10(14)7-9/h4-7H,3,15H2,1-2H3/b12-11-
InChIKeyJOWBQWZMJAPBCY-QXMHVHEDSA-N
XLogP1.58
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate (CID 134397365) is ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate is CCOC(=O)/C(OC(C)=O)=C(/N)c1cccc(F)c1.
What is the InChIKey of ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is JOWBQWZMJAPBCY-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-3-18-13(17)12(19-8(2)16)11(15)9-5-4-6-10(14)7-9/h4-7H,3,15H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate?
ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 267.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 134397365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).