1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H23NO5S — CID 22803463

IUPAC1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OC(C)OC(=O)[C@]1(Cc2ccccc2)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C19H23NO5S/c1-12(21)24-13(2)25-17(23)19(11-14-8-6-5-7-9-14)18(3,4)26-16-10-15(22)20(16)19/h5-9,13,16H,10-11H2,1-4H3/t13?,16-,19+/m1/s1
InChIKeyLFOCRRBDEOMUCW-HIYLDEIPSA-N
MW377.46 g/mol
LogP2.50
Rot. Bonds5

About 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22803463) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22803463
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OC(C)OC(=O)[C@]1(Cc2ccccc2)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C19H23NO5S/c1-12(21)24-13(2)25-17(23)19(11-14-8-6-5-7-9-14)18(3,4)26-16-10-15(22)20(16)19/h5-9,13,16H,10-11H2,1-4H3/t13?,16-,19+/m1/s1
InChIKeyLFOCRRBDEOMUCW-HIYLDEIPSA-N
XLogP2.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22803463) is 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC(C)OC(=O)[C@]1(Cc2ccccc2)N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LFOCRRBDEOMUCW-HIYLDEIPSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-12(21)24-13(2)25-17(23)19(11-14-8-6-5-7-9-14)18(3,4)26-16-10-15(22)20(16)19/h5-9,13,16H,10-11H2,1-4H3/t13?,16-,19+/m1/s1.
What are the key properties of 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22803463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).