(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C11H17NO3S — CID 70047723

IUPAC(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(C)C(=O)COC1CS[C@H]2CC(=O)N12
InChIInChI=1S/C11H17NO3S/c1-11(2,3)7(13)5-15-9-6-16-10-4-8(14)12(9)10/h9-10H,4-6H2,1-3H3/t9?,10-/m0/s1
InChIKeyBGNOIHHOTRKVDY-AXDSSHIGSA-N
MW243.33 g/mol
LogP1.25
Rot. Bonds3

About (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70047723) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70047723
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC(C)(C)C(=O)COC1CS[C@H]2CC(=O)N12
InChIInChI=1S/C11H17NO3S/c1-11(2,3)7(13)5-15-9-6-16-10-4-8(14)12(9)10/h9-10H,4-6H2,1-3H3/t9?,10-/m0/s1
InChIKeyBGNOIHHOTRKVDY-AXDSSHIGSA-N
XLogP1.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 14377881
[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70054436
1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one
CID 169281472
(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22798211
tert-butyl (2R,6R)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10860590
1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57138237
2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70601532
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431117
2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 130151954
(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 89476337
(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 154182668
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57095244

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70047723) is (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC(C)(C)C(=O)COC1CS[C@H]2CC(=O)N12.
What is the InChIKey of (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is BGNOIHHOTRKVDY-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-11(2,3)7(13)5-15-9-6-16-10-4-8(14)12(9)10/h9-10H,4-6H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 243.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70047723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).