(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol

C19H40N2O3 — CID 161324860

IUPAC(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol
SMILESC.C.CC(C)O.O=C1CN2CCC1CC2.O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C7H13NO.C7H11NO.C3H8O.2CH4/c2*9-7-5-8-3-1-6(7)2-4-8;1-3(2)4;;/h6-7,9H,1-5H2;6H,1-5H2;3-4H,1-2H3;2*1H4/t7-;;;;/m1..../s1
InChIKeyVKQBXXNLROXCKB-GITXNKFESA-N
MW344.54 g/mol
LogP2.01
Rot. Bonds

About (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol

(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol (PubChem CID 161324860) has the molecular formula C19H40N2O3 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol.

Molecular Properties

Compound Name(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol
PubChem CID161324860
Molecular FormulaC19H40N2O3
Molecular Weight344.54 g/mol
Exact Mass344.30
IUPAC Name(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol
SMILESC.C.CC(C)O.O=C1CN2CCC1CC2.O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C7H13NO.C7H11NO.C3H8O.2CH4/c2*9-7-5-8-3-1-6(7)2-4-8;1-3(2)4;;/h6-7,9H,1-5H2;6H,1-5H2;3-4H,1-2H3;2*1H4/t7-;;;;/m1..../s1
InChIKeyVKQBXXNLROXCKB-GITXNKFESA-N
XLogP2.01
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol?
The IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol (CID 161324860) is (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol.
What is the SMILES notation for (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol?
The canonical SMILES for (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol is C.C.CC(C)O.O=C1CN2CCC1CC2.O[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol?
The InChIKey is VKQBXXNLROXCKB-GITXNKFESA-N. The full InChI is InChI=1S/C7H13NO.C7H11NO.C3H8O.2CH4/c2*9-7-5-8-3-1-6(7)2-4-8;1-3(2)4;;/h6-7,9H,1-5H2;6H,1-5H2;3-4H,1-2H3;2*1H4/t7-;;;;/m1..../s1.
What are the key properties of (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol?
(3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol has a molecular weight of 344.54 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-azabicyclo[2.2.2]octan-3-ol;1-azabicyclo[2.2.2]octan-3-one;methane;propan-2-ol is sourced from PubChem (CID 161324860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).