[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate

C18H26N2O4 — CID 177168899

IUPAC[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCC(OC(=O)C2C3CNC2C3)CC1)C1C2CNC1C2
InChIInChI=1S/C18H26N2O4/c21-17(15-9-5-13(15)19-7-9)23-11-1-2-12(4-3-11)24-18(22)16-10-6-14(16)20-8-10/h9-16,19-20H,1-8H2
InChIKeyQTKVQLZPYQPLMQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.60
Rot. Bonds4

About [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate

[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177168899) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Name[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177168899
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCC(OC(=O)C2C3CNC2C3)CC1)C1C2CNC1C2
InChIInChI=1S/C18H26N2O4/c21-17(15-9-5-13(15)19-7-9)23-11-1-2-12(4-3-11)24-18(22)16-10-6-14(16)20-8-10/h9-16,19-20H,1-8H2
InChIKeyQTKVQLZPYQPLMQ-UHFFFAOYSA-N
XLogP0.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate with MolForge

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Related Compounds

[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
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
cyclopropyl cyclopropanecarboxylate
CID 54407874
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

Frequently Asked Questions

What is the IUPAC name of [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177168899) is [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate is O=C(OC1CCC(OC(=O)C2C3CNC2C3)CC1)C1C2CNC1C2.
What is the InChIKey of [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is QTKVQLZPYQPLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-17(15-9-5-13(15)19-7-9)23-11-1-2-12(4-3-11)24-18(22)16-10-6-14(16)20-8-10/h9-16,19-20H,1-8H2.
What are the key properties of [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate?
[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177168899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).