2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H23NO8 — CID 154413102

IUPAC2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(C)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=O)[C@H]12
InChIInChI=1S/C18H23NO8/c1-8-12(16(23)25-7-26-17(24)18(4,5)6)19-13(14(8)21)11(15(19)22)9(2)27-10(3)20/h9,11,13H,7H2,1-6H3/t9?,11?,13-/m0/s1
InChIKeyHBGGIPZRPPNZFP-OCTTZUBCSA-N
MW381.38 g/mol
LogP0.71
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154413102) has the molecular formula C18H23NO8 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154413102
Molecular FormulaC18H23NO8
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Name2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(C)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=O)[C@H]12
InChIInChI=1S/C18H23NO8/c1-8-12(16(23)25-7-26-17(24)18(4,5)6)19-13(14(8)21)11(15(19)22)9(2)27-10(3)20/h9,11,13H,7H2,1-6H3/t9?,11?,13-/m0/s1
InChIKeyHBGGIPZRPPNZFP-OCTTZUBCSA-N
XLogP0.71
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173424836
2,2-dimethylpropanoyloxymethyl (5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70535161
2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70601532
2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-7-(2-acetyloxypropan-2-yl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54422491
2,2-dimethylpropanoyloxymethyl (5R,6S,7S)-4-diazo-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54066193
2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20506633
2,2-dimethylpropanoyloxymethyl 3-[(4-acetamidophenyl)sulfanylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 160795058
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11741075
2,2-dimethylpropanoyloxymethyl (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67787021
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14254250
2,2-dimethylpropanoyloxymethyl (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388040

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154413102) is 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OC(C)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=O)[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HBGGIPZRPPNZFP-OCTTZUBCSA-N. The full InChI is InChI=1S/C18H23NO8/c1-8-12(16(23)25-7-26-17(24)18(4,5)6)19-13(14(8)21)11(15(19)22)9(2)27-10(3)20/h9,11,13H,7H2,1-6H3/t9?,11?,13-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154413102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).