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

C15H23NO5S — CID 57138237

IUPAC1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(OC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H23NO5S/c1-8(21-13(19)14(2,3)4)20-12(18)11-15(5,6)22-10-7-9(17)16(10)11/h8,10-11H,7H2,1-6H3/t8?,10-,11+/m1/s1
InChIKeyKNSPTAAZZZNISU-JROPRLTOSA-N
MW329.42 g/mol
LogP1.92
Rot. Bonds3

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

1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57138237) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID57138237
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(OC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C15H23NO5S/c1-8(21-13(19)14(2,3)4)20-12(18)11-15(5,6)22-10-7-9(17)16(10)11/h8,10-11H,7H2,1-6H3/t8?,10-,11+/m1/s1
InChIKeyKNSPTAAZZZNISU-JROPRLTOSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.92
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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Related Compounds

2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54199762
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431117
1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432204
1-(2-methylpropanoyloxy)ethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431614
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 130151954
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
(5R)-2-amino-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154093045
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70590088
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-3,3-dimethyl-6-propan-2-yl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54086215
1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70503089
benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 86711167

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57138237) is 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(OC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is KNSPTAAZZZNISU-JROPRLTOSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-8(21-13(19)14(2,3)4)20-12(18)11-15(5,6)22-10-7-9(17)16(10)11/h8,10-11H,7H2,1-6H3/t8?,10-,11+/m1/s1.
What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57138237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).