2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone

C18H27NO2 — CID 126694360

IUPAC2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H27NO2/c1-11-2-14-4-15(14)19(11)16(20)9-17-5-12-3-13(6-17)8-18(21,7-12)10-17/h11-15,21H,2-10H2,1H3/t11-,12?,13?,14-,15+,17?,18?/m1/s1
InChIKeySPNFGIIXDDISER-XQGMZDJRSA-N
MW289.42 g/mol
LogP2.72
Rot. Bonds2

About 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone

2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 126694360) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID126694360
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H27NO2/c1-11-2-14-4-15(14)19(11)16(20)9-17-5-12-3-13(6-17)8-18(21,7-12)10-17/h11-15,21H,2-10H2,1H3/t11-,12?,13?,14-,15+,17?,18?/m1/s1
InChIKeySPNFGIIXDDISER-XQGMZDJRSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 126694360) is 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is SPNFGIIXDDISER-XQGMZDJRSA-N. The full InChI is InChI=1S/C18H27NO2/c1-11-2-14-4-15(14)19(11)16(20)9-17-5-12-3-13(6-17)8-18(21,7-12)10-17/h11-15,21H,2-10H2,1H3/t11-,12?,13?,14-,15+,17?,18?/m1/s1.
What are the key properties of 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone?
2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 126694360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).