tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate

C12H21NO4S — CID 123868042

IUPACtert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CS(=O)(=O)C2
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(14)13-9-5-4-6-10(13)8-18(15,16)7-9/h9-10H,4-8H2,1-3H3
InChIKeyIKVYFYSSMQHROL-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.57
Rot. Bonds

About tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 123868042) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID123868042
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Nametert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CS(=O)(=O)C2
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(14)13-9-5-4-6-10(13)8-18(15,16)7-9/h9-10H,4-8H2,1-3H3
InChIKeyIKVYFYSSMQHROL-UHFFFAOYSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 123868042) is tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CS(=O)(=O)C2.
What is the InChIKey of tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IKVYFYSSMQHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2,3)17-11(14)13-9-5-4-6-10(13)8-18(15,16)7-9/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 123868042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).