(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid

C14H12F3N3O5 — CID 67769993

IUPAC(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#C/C=C\C1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11N3O3.C2HF3O2/c13-3-1-2-6-4-7-5-14-8-9(7)15(11(8)16)10(6)12(17)18;3-2(4,5)1(6)7/h1-2,7-9,14H,4-5H2,(H,17,18);(H,6,7)/b2-1-;/t7-,8+,9-;/m1./s1
InChIKeyKULRMYJQTDVGRM-KCIPYOQXSA-N
MW359.26 g/mol
LogP0.24
Rot. Bonds2

About (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67769993) has the molecular formula C14H12F3N3O5 and a molecular weight of 359.26 g/mol. Its IUPAC name is (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67769993
Molecular FormulaC14H12F3N3O5
Molecular Weight359.26 g/mol
Exact Mass359.07
IUPAC Name(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#C/C=C\C1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11N3O3.C2HF3O2/c13-3-1-2-6-4-7-5-14-8-9(7)15(11(8)16)10(6)12(17)18;3-2(4,5)1(6)7/h1-2,7-9,14H,4-5H2,(H,17,18);(H,6,7)/b2-1-;/t7-,8+,9-;/m1./s1
InChIKeyKULRMYJQTDVGRM-KCIPYOQXSA-N
XLogP0.24
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67769993) is (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid is N#C/C=C\C1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KULRMYJQTDVGRM-KCIPYOQXSA-N. The full InChI is InChI=1S/C12H11N3O3.C2HF3O2/c13-3-1-2-6-4-7-5-14-8-9(7)15(11(8)16)10(6)12(17)18;3-2(4,5)1(6)7/h1-2,7-9,14H,4-5H2,(H,17,18);(H,6,7)/b2-1-;/t7-,8+,9-;/m1./s1.
What are the key properties of (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 359.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[(Z)-2-cyanoethenyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67769993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).