[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate

C17H24N2O4 — CID 177168804

IUPAC[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCC(OC(=O)C2C3CNC2C3)C1)C1C2CNC1C2
InChIInChI=1S/C17H24N2O4/c20-16(14-8-3-12(14)18-6-8)22-10-1-2-11(5-10)23-17(21)15-9-4-13(15)19-7-9/h8-15,18-19H,1-7H2
InChIKeyAUNFKXMKXQQAHV-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.21
Rot. Bonds4

About [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate

[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177168804) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Name[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177168804
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCC(OC(=O)C2C3CNC2C3)C1)C1C2CNC1C2
InChIInChI=1S/C17H24N2O4/c20-16(14-8-3-12(14)18-6-8)22-10-1-2-11(5-10)23-17(21)15-9-4-13(15)19-7-9/h8-15,18-19H,1-7H2
InChIKeyAUNFKXMKXQQAHV-UHFFFAOYSA-N
XLogP0.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate with MolForge

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Related Compounds

[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
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
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
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
[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
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
methyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 129430636
2-azabicyclo[2.1.1]hexan-5-yl(3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 130856950
(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085

Frequently Asked Questions

What is the IUPAC name of [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177168804) is [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate is O=C(OC1CCC(OC(=O)C2C3CNC2C3)C1)C1C2CNC1C2.
What is the InChIKey of [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is AUNFKXMKXQQAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-16(14-8-3-12(14)18-6-8)22-10-1-2-11(5-10)23-17(21)15-9-4-13(15)19-7-9/h8-15,18-19H,1-7H2.
What are the key properties of [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177168804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).