[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate

C20H32N2O6S — CID 177168875

IUPAC[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCC(C)(CS(=O)(=O)CC(C)(C)OC(=O)C1C2CNC1C2)OC(=O)C1C2CNC1C2
InChIInChI=1S/C20H32N2O6S/c1-19(2,27-17(23)15-11-5-13(15)21-7-11)9-29(25,26)10-20(3,4)28-18(24)16-12-6-14(16)22-8-12/h11-16,21-22H,5-10H2,1-4H3
InChIKeyKCDRGPNWBNQCPQ-UHFFFAOYSA-N
MW428.55 g/mol
LogP0.26
Rot. Bonds8

About [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate

[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177168875) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Name[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177168875
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Name[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCC(C)(CS(=O)(=O)CC(C)(C)OC(=O)C1C2CNC1C2)OC(=O)C1C2CNC1C2
InChIInChI=1S/C20H32N2O6S/c1-19(2,27-17(23)15-11-5-13(15)21-7-11)9-29(25,26)10-20(3,4)28-18(24)16-12-6-14(16)22-8-12/h11-16,21-22H,5-10H2,1-4H3
InChIKeyKCDRGPNWBNQCPQ-UHFFFAOYSA-N
XLogP0.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
CID 177168791
[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168804
oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168977
thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177169011
1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one
CID 130787831
methyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 129430636
tert-butyl (1S,3R,6R,8R)-4,10-diazatricyclo[6.3.0.03,6]undecane-10-carboxylate
CID 124647050
2-azabicyclo[2.1.1]hexan-5-yl(3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 130856950

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177168875) is [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate is CC(C)(CS(=O)(=O)CC(C)(C)OC(=O)C1C2CNC1C2)OC(=O)C1C2CNC1C2.
What is the InChIKey of [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is KCDRGPNWBNQCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-19(2,27-17(23)15-11-5-13(15)21-7-11)9-29(25,26)10-20(3,4)28-18(24)16-12-6-14(16)22-8-12/h11-16,21-22H,5-10H2,1-4H3.
What are the key properties of [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177168875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).