(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H16F3N2O10S- — CID 150064685

IUPAC(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17F3N2O10S/c1-8(26)35-7-11-12(6-9-2-4-10(5-3-9)17(28)29)36(33,34)16-13(24-19(32)20(21,22)23)15(27)25(16)14(11)18(30)31/h2-5,12-13,16H,6-7H2,1H3,(H,24,32)(H,28,29)(H,30,31)/p-1/t12?,13-,16+/m0/s1
InChIKeyDOAJANLPESTOMN-XBUJOUKBSA-M
MW533.41 g/mol
LogP-1.49
Rot. Bonds7

About (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 150064685) has the molecular formula C20H16F3N2O10S- and a molecular weight of 533.41 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID150064685
Molecular FormulaC20H16F3N2O10S-
Molecular Weight533.41 g/mol
Exact Mass533.05
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17F3N2O10S/c1-8(26)35-7-11-12(6-9-2-4-10(5-3-9)17(28)29)36(33,34)16-13(24-19(32)20(21,22)23)15(27)25(16)14(11)18(30)31/h2-5,12-13,16H,6-7H2,1H3,(H,24,32)(H,28,29)(H,30,31)/p-1/t12?,13-,16+/m0/s1
InChIKeyDOAJANLPESTOMN-XBUJOUKBSA-M
XLogP-1.49
TPSA187.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 150064685) is (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DOAJANLPESTOMN-XBUJOUKBSA-M. The full InChI is InChI=1S/C20H17F3N2O10S/c1-8(26)35-7-11-12(6-9-2-4-10(5-3-9)17(28)29)36(33,34)16-13(24-19(32)20(21,22)23)15(27)25(16)14(11)18(30)31/h2-5,12-13,16H,6-7H2,1H3,(H,24,32)(H,28,29)(H,30,31)/p-1/t12?,13-,16+/m0/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 533.41 g/mol, XLogP of -1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-4-[(4-carboxyphenyl)methyl]-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 150064685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).