methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate

C11H20FN3O2 — CID 74047291

IUPACmethyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
SMILESCOC(=O)C(C)(N)CCC(F)=CC/N=C(\C)N
InChIInChI=1S/C11H20FN3O2/c1-8(13)15-7-5-9(12)4-6-11(2,14)10(16)17-3/h5H,4,6-7,14H2,1-3H3,(H2,13,15)
InChIKeyISJNQOPCULDIKI-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.89
Rot. Bonds6

About methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate

methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate (PubChem CID 74047291) has the molecular formula C11H20FN3O2 and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
PubChem CID74047291
Molecular FormulaC11H20FN3O2
Molecular Weight245.30 g/mol
Exact Mass245.15
IUPAC Namemethyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
SMILESCOC(=O)C(C)(N)CCC(F)=CC/N=C(\C)N
InChIInChI=1S/C11H20FN3O2/c1-8(13)15-7-5-9(12)4-6-11(2,14)10(16)17-3/h5H,4,6-7,14H2,1-3H3,(H2,13,15)
InChIKeyISJNQOPCULDIKI-UHFFFAOYSA-N
XLogP0.89
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate?
The IUPAC name of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate (CID 74047291) is methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate.
What is the SMILES notation for methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate?
The canonical SMILES for methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate is COC(=O)C(C)(N)CCC(F)=CC/N=C(\C)N.
What is the InChIKey of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate?
The InChIKey is ISJNQOPCULDIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3O2/c1-8(13)15-7-5-9(12)4-6-11(2,14)10(16)17-3/h5H,4,6-7,14H2,1-3H3,(H2,13,15).
What are the key properties of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate?
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate has a molecular weight of 245.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate is sourced from PubChem (CID 74047291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).