2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H23NO7S — CID 22823759

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](CO)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C15H23NO7S/c1-14(2,3)13(20)23-7-22-12(19)9-15(4,5)24(21)11-8(6-17)10(18)16(9)11/h8-9,11,17H,6-7H2,1-5H3/t8-,9-,11+,24?/m0/s1
InChIKeyDOAJBVCEONVVLL-QOWCAEACSA-N
MW361.42 g/mol
LogP-0.24
Rot. Bonds4

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22823759) has the molecular formula C15H23NO7S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22823759
Molecular FormulaC15H23NO7S
Molecular Weight361.42 g/mol
Exact Mass361.12
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](CO)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C15H23NO7S/c1-14(2,3)13(20)23-7-22-12(19)9-15(4,5)24(21)11-8(6-17)10(18)16(9)11/h8-9,11,17H,6-7H2,1-5H3/t8-,9-,11+,24?/m0/s1
InChIKeyDOAJBVCEONVVLL-QOWCAEACSA-N
XLogP-0.24
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22823759) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](CO)[C@H]2S(=O)C1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DOAJBVCEONVVLL-QOWCAEACSA-N. The full InChI is InChI=1S/C15H23NO7S/c1-14(2,3)13(20)23-7-22-12(19)9-15(4,5)24(21)11-8(6-17)10(18)16(9)11/h8-9,11,17H,6-7H2,1-5H3/t8-,9-,11+,24?/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(hydroxymethyl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22823759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).