(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H21NO9S — CID 18605629

IUPAC(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)c1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)C3[C@@H](OC)C(=O)N23)c1
InChIInChI=1S/C20H21NO9S/c1-11(22)29-9-14-10-31(26)18-16(27-2)17(23)21(18)15(14)20(25)30-8-12-5-4-6-13(7-12)19(24)28-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18?,31?/m0/s1
InChIKeyPLMOFPPQVSNIDQ-MQWLECEXSA-N
MW451.45 g/mol
LogP0.28
Rot. Bonds7

About (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18605629) has the molecular formula C20H21NO9S and a molecular weight of 451.45 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18605629
Molecular FormulaC20H21NO9S
Molecular Weight451.45 g/mol
Exact Mass451.09
IUPAC Name(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)c1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)C3[C@@H](OC)C(=O)N23)c1
InChIInChI=1S/C20H21NO9S/c1-11(22)29-9-14-10-31(26)18-16(27-2)17(23)21(18)15(14)20(25)30-8-12-5-4-6-13(7-12)19(24)28-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18?,31?/m0/s1
InChIKeyPLMOFPPQVSNIDQ-MQWLECEXSA-N
XLogP0.28
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605638
tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14488441
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
CID 14760249
2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18595345
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
CID 22108794
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
methyl 3-(2-aminoethyl)benzoate
CID 10511548
benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18600674
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
(3-methoxycarbonylphenyl)methyl 2,4-dichlorobenzoate
CID 2953632

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18605629) is (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)c1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)C3[C@@H](OC)C(=O)N23)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PLMOFPPQVSNIDQ-MQWLECEXSA-N. The full InChI is InChI=1S/C20H21NO9S/c1-11(22)29-9-14-10-31(26)18-16(27-2)17(23)21(18)15(14)20(25)30-8-12-5-4-6-13(7-12)19(24)28-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18?,31?/m0/s1.
What are the key properties of (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).