(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H19F3N2O7S — CID 54065034

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1oc(=O)oc1COC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C23H19F3N2O7S/c1-12-15(35-22(32)34-12)10-33-21(31)18-14(7-8-23(24,25)26)11-36-20-17(19(30)28(18)20)27-16(29)9-13-5-3-2-4-6-13/h2-8,17,20H,9-11H2,1H3,(H,27,29)/t17?,20-/m0/s1
InChIKeyMCINJTDGFHKDTF-OZBJMMHXSA-N
MW524.47 g/mol
LogP2.60
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54065034) has the molecular formula C23H19F3N2O7S and a molecular weight of 524.47 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54065034
Molecular FormulaC23H19F3N2O7S
Molecular Weight524.47 g/mol
Exact Mass524.09
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1oc(=O)oc1COC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C23H19F3N2O7S/c1-12-15(35-22(32)34-12)10-33-21(31)18-14(7-8-23(24,25)26)11-36-20-17(19(30)28(18)20)27-16(29)9-13-5-3-2-4-6-13/h2-8,17,20H,9-11H2,1H3,(H,27,29)/t17?,20-/m0/s1
InChIKeyMCINJTDGFHKDTF-OZBJMMHXSA-N
XLogP2.60
TPSA119.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54065034) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1oc(=O)oc1COC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MCINJTDGFHKDTF-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H19F3N2O7S/c1-12-15(35-22(32)34-12)10-33-21(31)18-14(7-8-23(24,25)26)11-36-20-17(19(30)28(18)20)27-16(29)9-13-5-3-2-4-6-13/h2-8,17,20H,9-11H2,1H3,(H,27,29)/t17?,20-/m0/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 524.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54065034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).