(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

C13H14F3N3O6S — CID 67769737

IUPAC(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)CSC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N3O4S.C2HF3O2/c12-5(15)3-19-9-4-1-2-13-6-7(4)14(10(6)16)8(9)11(17)18;3-2(4,5)1(6)7/h4,6-7,13H,1-3H2,(H2,12,15)(H,17,18);(H,6,7)/t4?,6-,7+;/m0./s1
InChIKeyJLCHMFGQRYMVSD-IZGBAWNSSA-N
MW397.33 g/mol
LogP-0.66
Rot. Bonds4

About (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67769737) has the molecular formula C13H14F3N3O6S and a molecular weight of 397.33 g/mol. Its IUPAC name is (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67769737
Molecular FormulaC13H14F3N3O6S
Molecular Weight397.33 g/mol
Exact Mass397.06
IUPAC Name(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)CSC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13N3O4S.C2HF3O2/c12-5(15)3-19-9-4-1-2-13-6-7(4)14(10(6)16)8(9)11(17)18;3-2(4,5)1(6)7/h4,6-7,13H,1-3H2,(H2,12,15)(H,17,18);(H,6,7)/t4?,6-,7+;/m0./s1
InChIKeyJLCHMFGQRYMVSD-IZGBAWNSSA-N
XLogP-0.66
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67769737) is (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is NC(=O)CSC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JLCHMFGQRYMVSD-IZGBAWNSSA-N. The full InChI is InChI=1S/C11H13N3O4S.C2HF3O2/c12-5(15)3-19-9-4-1-2-13-6-7(4)14(10(6)16)8(9)11(17)18;3-2(4,5)1(6)7/h4,6-7,13H,1-3H2,(H2,12,15)(H,17,18);(H,6,7)/t4?,6-,7+;/m0./s1.
What are the key properties of (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 397.33 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-(2-amino-2-oxoethyl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67769737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).