1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H17NO6S — CID 70515746

IUPAC1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1=C(C)CS[C@@H]2CC(=O)N12
InChIInChI=1S/C13H17NO6S/c1-4-18-13(17)20-8(3)19-12(16)11-7(2)6-21-10-5-9(15)14(10)11/h8,10H,4-6H2,1-3H3/t8?,10-/m1/s1
InChIKeyGXGKKWJOPSJIMA-LHIURRSHSA-N
MW315.35 g/mol
LogP1.63
Rot. Bonds4

About 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70515746) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70515746
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1=C(C)CS[C@@H]2CC(=O)N12
InChIInChI=1S/C13H17NO6S/c1-4-18-13(17)20-8(3)19-12(16)11-7(2)6-21-10-5-9(15)14(10)11/h8,10H,4-6H2,1-3H3/t8?,10-/m1/s1
InChIKeyGXGKKWJOPSJIMA-LHIURRSHSA-N
XLogP1.63
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70387084
(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
CID 70522482
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
1-ethoxycarbonyloxyethyl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139632257
1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713977
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
cyclopropyl (6S)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70057676
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
2-(diethylamino)ethyl 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 160694615
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
[(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 124635258
[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56623713

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70515746) is 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OC(C)OC(=O)C1=C(C)CS[C@@H]2CC(=O)N12.
What is the InChIKey of 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GXGKKWJOPSJIMA-LHIURRSHSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-4-18-13(17)20-8(3)19-12(16)11-7(2)6-21-10-5-9(15)14(10)11/h8,10H,4-6H2,1-3H3/t8?,10-/m1/s1.
What are the key properties of 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70515746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).