(1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

C23H39NO — CID 139643175

IUPAC(1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESCOC12CC3C[C@H](C1)C([C@@H](C)N1C[C@@H]4CC[C@@](C)(C1)C4(C)C)[C@H](C3)C2
InChIInChI=1S/C23H39NO/c1-15(24-13-19-6-7-22(4,14-24)21(19,2)3)20-17-8-16-9-18(20)12-23(10-16,11-17)25-5/h15-20H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20?,22+,23?/m1/s1
InChIKeyCNTFPCUDVOERJU-ZLGLSLOJSA-N
MW345.57 g/mol
LogP4.97
Rot. Bonds3

About (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

(1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (PubChem CID 139643175) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
PubChem CID139643175
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name(1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESCOC12CC3C[C@H](C1)C([C@@H](C)N1C[C@@H]4CC[C@@](C)(C1)C4(C)C)[C@H](C3)C2
InChIInChI=1S/C23H39NO/c1-15(24-13-19-6-7-22(4,14-24)21(19,2)3)20-17-8-16-9-18(20)12-23(10-16,11-17)25-5/h15-20H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20?,22+,23?/m1/s1
InChIKeyCNTFPCUDVOERJU-ZLGLSLOJSA-N
XLogP4.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (CID 139643175) is (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is COC12CC3C[C@H](C1)C([C@@H](C)N1C[C@@H]4CC[C@@](C)(C1)C4(C)C)[C@H](C3)C2.
What is the InChIKey of (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The InChIKey is CNTFPCUDVOERJU-ZLGLSLOJSA-N. The full InChI is InChI=1S/C23H39NO/c1-15(24-13-19-6-7-22(4,14-24)21(19,2)3)20-17-8-16-9-18(20)12-23(10-16,11-17)25-5/h15-20H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20?,22+,23?/m1/s1.
What are the key properties of (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
(1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane has a molecular weight of 345.57 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[(1R)-1-[(1R,3R)-5-methoxy-2-adamantyl]ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 139643175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).