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

C11H22Cl2FN3O2 — CID 175236282

IUPACmethyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride
SMILESCOC(=O)C(C)(N)CCC(F)=CC/N=C(\C)N.Cl.Cl
InChIInChI=1S/C11H20FN3O2.2ClH/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);2*1H
InChIKeyGDPOFQNZMVUPTB-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.73
Rot. Bonds6

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

methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride (PubChem CID 175236282) has the molecular formula C11H22Cl2FN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride
PubChem CID175236282
Molecular FormulaC11H22Cl2FN3O2
Molecular Weight318.22 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride
SMILESCOC(=O)C(C)(N)CCC(F)=CC/N=C(\C)N.Cl.Cl
InChIInChI=1S/C11H20FN3O2.2ClH/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);2*1H
InChIKeyGDPOFQNZMVUPTB-UHFFFAOYSA-N
XLogP1.73
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.73
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;dihydrochloride?
The IUPAC name of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride (CID 175236282) is methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride.
What is the SMILES notation for methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride?
The canonical SMILES for methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride is COC(=O)C(C)(N)CCC(F)=CC/N=C(\C)N.Cl.Cl.
What is the InChIKey of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride?
The InChIKey is GDPOFQNZMVUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3O2.2ClH/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);2*1H.
What are the key properties of methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride?
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride has a molecular weight of 318.22 g/mol, XLogP of 1.73, 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;dihydrochloride is sourced from PubChem (CID 175236282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).