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

C9H13NO3S — CID 10703890

IUPACmethyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1SC(C)(C)[C@H]2CC(=O)N12
InChIInChI=1S/C9H13NO3S/c1-9(2)5-4-6(11)10(5)7(14-9)8(12)13-3/h5,7H,4H2,1-3H3/t5-,7+/m1/s1
InChIKeyFVYOUHARJVVJLT-VDTYLAMSSA-N
MW215.27 g/mol
LogP0.61
Rot. Bonds1

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

methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10703890) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10703890
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namemethyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1SC(C)(C)[C@H]2CC(=O)N12
InChIInChI=1S/C9H13NO3S/c1-9(2)5-4-6(11)10(5)7(14-9)8(12)13-3/h5,7H,4H2,1-3H3/t5-,7+/m1/s1
InChIKeyFVYOUHARJVVJLT-VDTYLAMSSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 162684423
2-methoxycarbonyloxypropan-2-yl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54199762
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57138237
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 130151954
methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
CID 117022904
(2S,3S,5R)-3-(3-methoxy-3-oxoprop-1-enyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67715796
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431117
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10703890) is methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1SC(C)(C)[C@H]2CC(=O)N12.
What is the InChIKey of methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FVYOUHARJVVJLT-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2)5-4-6(11)10(5)7(14-9)8(12)13-3/h5,7H,4H2,1-3H3/t5-,7+/m1/s1.
What are the key properties of methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10703890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).