(6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H13F3N2O6S2 — CID 131710234

IUPAC(6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1
InChIInChI=1S/C12H13F3N2O6S2/c1-5-2-24-10-7(9(19)17(10)8(5)11(20)21)16-6(18)3-25(22,23)4-12(13,14)15/h7,10H,2-4H2,1H3,(H,16,18)(H,20,21)/t7?,10-/m1/s1
InChIKeyJMUSBEFRZRHAED-OMNKOJBGSA-N
MW402.37 g/mol
LogP-0.28
Rot. Bonds5

About (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131710234) has the molecular formula C12H13F3N2O6S2 and a molecular weight of 402.37 g/mol. Its IUPAC name is (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID131710234
Molecular FormulaC12H13F3N2O6S2
Molecular Weight402.37 g/mol
Exact Mass402.02
IUPAC Name(6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1
InChIInChI=1S/C12H13F3N2O6S2/c1-5-2-24-10-7(9(19)17(10)8(5)11(20)21)16-6(18)3-25(22,23)4-12(13,14)15/h7,10H,2-4H2,1H3,(H,16,18)(H,20,21)/t7?,10-/m1/s1
InChIKeyJMUSBEFRZRHAED-OMNKOJBGSA-N
XLogP-0.28
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131710234) is (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1.
What is the InChIKey of (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JMUSBEFRZRHAED-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H13F3N2O6S2/c1-5-2-24-10-7(9(19)17(10)8(5)11(20)21)16-6(18)3-25(22,23)4-12(13,14)15/h7,10H,2-4H2,1H3,(H,16,18)(H,20,21)/t7?,10-/m1/s1.
What are the key properties of (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 402.37 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methyl-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131710234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).