methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C14H15F2N3O2S — CID 118866083

IUPACmethyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C14H15F2N3O2S/c1-21-11(20)14-5-10(14)13(6-15,19-12(18)22-14)8-4-7(17)2-3-9(8)16/h2-4,10H,5-6,17H2,1H3,(H2,18,19)/t10-,13+,14-/m0/s1
InChIKeyDJYKCJARYYZOBC-GDLCADMTSA-N
MW327.36 g/mol
LogP1.57
Rot. Bonds3

About methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 118866083) has the molecular formula C14H15F2N3O2S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID118866083
Molecular FormulaC14H15F2N3O2S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Namemethyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C14H15F2N3O2S/c1-21-11(20)14-5-10(14)13(6-15,19-12(18)22-14)8-4-7(17)2-3-9(8)16/h2-4,10H,5-6,17H2,1H3,(H2,18,19)/t10-,13+,14-/m0/s1
InChIKeyDJYKCJARYYZOBC-GDLCADMTSA-N
XLogP1.57
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 118866083) is methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2.
What is the InChIKey of methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is DJYKCJARYYZOBC-GDLCADMTSA-N. The full InChI is InChI=1S/C14H15F2N3O2S/c1-21-11(20)14-5-10(14)13(6-15,19-12(18)22-14)8-4-7(17)2-3-9(8)16/h2-4,10H,5-6,17H2,1H3,(H2,18,19)/t10-,13+,14-/m0/s1.
What are the key properties of methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 118866083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).