tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate

C11H20N2O3S — CID 170102653

IUPACtert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate
SMILESCC(C)(C)OC(=O)N=S1(=O)CC2CCC(C1)N2
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(14)13-17(15)6-8-4-5-9(7-17)12-8/h8-9,12H,4-7H2,1-3H3
InChIKeyBUGNBOUAFHIKCO-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.52
Rot. Bonds

About tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate

tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate (PubChem CID 170102653) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate
PubChem CID170102653
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Nametert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate
SMILESCC(C)(C)OC(=O)N=S1(=O)CC2CCC(C1)N2
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(14)13-17(15)6-8-4-5-9(7-17)12-8/h8-9,12H,4-7H2,1-3H3
InChIKeyBUGNBOUAFHIKCO-UHFFFAOYSA-N
XLogP1.52
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate with MolForge

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Related Compounds

tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl N-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]carbamate
CID 98052999
tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 100575330
tert-butyl 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]acetate
CID 61232424
tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
CID 115314315
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 2-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]acetate
CID 61230595
tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 53415348
tert-butyl N-[(1R,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]carbamate
CID 126970193
tert-butyl N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)carbamate
CID 69210205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate?
The IUPAC name of tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate (CID 170102653) is tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate?
The canonical SMILES for tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate is CC(C)(C)OC(=O)N=S1(=O)CC2CCC(C1)N2.
What is the InChIKey of tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate?
The InChIKey is BUGNBOUAFHIKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,3)16-10(14)13-17(15)6-8-4-5-9(7-17)12-8/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate?
tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate has a molecular weight of 260.36 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate is sourced from PubChem (CID 170102653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).