[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate

C18H27NO2 — CID 7071247

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NO2/c20-17(21-16-11-19-3-1-15(16)2-4-19)18-8-12-5-13(9-18)7-14(6-12)10-18/h12-16H,1-11H2/t12?,13?,14?,16-,18?/m1/s1
InChIKeyMQTJTRXFDSDSOO-JKJYUFNASA-N
MW289.42 g/mol
LogP2.84
Rot. Bonds2

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate (PubChem CID 7071247) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate
PubChem CID7071247
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NO2/c20-17(21-16-11-19-3-1-15(16)2-4-19)18-8-12-5-13(9-18)7-14(6-12)10-18/h12-16H,1-11H2/t12?,13?,14?,16-,18?/m1/s1
InChIKeyMQTJTRXFDSDSOO-JKJYUFNASA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate (CID 7071247) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate?
The InChIKey is MQTJTRXFDSDSOO-JKJYUFNASA-N. The full InChI is InChI=1S/C18H27NO2/c20-17(21-16-11-19-3-1-15(16)2-4-19)18-8-12-5-13(9-18)7-14(6-12)10-18/h12-16H,1-11H2/t12?,13?,14?,16-,18?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate is sourced from PubChem (CID 7071247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).