methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate

C15H22FNO2 — CID 167116012

IUPACmethyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate
SMILESC=C/C(=C\CC(F)N(C)/C=C\C(=C)CC)C(=O)OC
InChIInChI=1S/C15H22FNO2/c1-6-12(3)10-11-17(4)14(16)9-8-13(7-2)15(18)19-5/h7-8,10-11,14H,2-3,6,9H2,1,4-5H3/b11-10-,13-8+
InChIKeyCQPAIZSGCGWIFA-ANOMLPRKSA-N
MW267.34 g/mol
LogP3.37
Rot. Bonds8

About methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate

methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate (PubChem CID 167116012) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate
PubChem CID167116012
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate
SMILESC=C/C(=C\CC(F)N(C)/C=C\C(=C)CC)C(=O)OC
InChIInChI=1S/C15H22FNO2/c1-6-12(3)10-11-17(4)14(16)9-8-13(7-2)15(18)19-5/h7-8,10-11,14H,2-3,6,9H2,1,4-5H3/b11-10-,13-8+
InChIKeyCQPAIZSGCGWIFA-ANOMLPRKSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate (CID 167116012) is methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate is C=C/C(=C\CC(F)N(C)/C=C\C(=C)CC)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate?
The InChIKey is CQPAIZSGCGWIFA-ANOMLPRKSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-6-12(3)10-11-17(4)14(16)9-8-13(7-2)15(18)19-5/h7-8,10-11,14H,2-3,6,9H2,1,4-5H3/b11-10-,13-8+.
What are the key properties of methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate?
methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate has a molecular weight of 267.34 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethenyl-5-fluoro-5-[methyl-[(Z)-3-methylidenepent-1-enyl]amino]pent-2-enoate is sourced from PubChem (CID 167116012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).