methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate

C14H21F2NO2 — CID 176942836

IUPACmethyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
SMILESCCC/C=C/C(C(=O)OC)=C(N)\C=C(/C)C(C)(F)F
InChIInChI=1S/C14H21F2NO2/c1-5-6-7-8-11(13(18)19-4)12(17)9-10(2)14(3,15)16/h7-9H,5-6,17H2,1-4H3/b8-7+,10-9+,12-11-
InChIKeyASSNHGZERDXTML-CPIUXLSQSA-N
MW273.32 g/mol
LogP3.33
Rot. Bonds6

About methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate

methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate (PubChem CID 176942836) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
PubChem CID176942836
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC Namemethyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate
SMILESCCC/C=C/C(C(=O)OC)=C(N)\C=C(/C)C(C)(F)F
InChIInChI=1S/C14H21F2NO2/c1-5-6-7-8-11(13(18)19-4)12(17)9-10(2)14(3,15)16/h7-9H,5-6,17H2,1-4H3/b8-7+,10-9+,12-11-
InChIKeyASSNHGZERDXTML-CPIUXLSQSA-N
XLogP3.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate (CID 176942836) is methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate is CCC/C=C/C(C(=O)OC)=C(N)\C=C(/C)C(C)(F)F.
What is the InChIKey of methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate?
The InChIKey is ASSNHGZERDXTML-CPIUXLSQSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-5-6-7-8-11(13(18)19-4)12(17)9-10(2)14(3,15)16/h7-9H,5-6,17H2,1-4H3/b8-7+,10-9+,12-11-.
What are the key properties of methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate?
methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate has a molecular weight of 273.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-3-amino-6,6-difluoro-5-methyl-2-[(E)-pent-1-enyl]hepta-2,4-dienoate is sourced from PubChem (CID 176942836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).