1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol

C23H43NO3 — CID 124904870

IUPAC1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol
SMILESCC1(C)CC(O)CC(C)(C)N1C[C@@H](O)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C23H43NO3/c1-20(2)13-18(26)14-21(3,4)24(20)15-17(25)9-11-27-19-12-16-8-10-23(19,7)22(16,5)6/h16-19,25-26H,8-15H2,1-7H3/t16-,17+,19-,23-/m1/s1
InChIKeyLVHVVULBVCVEDK-PDPLOHQNSA-N
MW381.60 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol

1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol (PubChem CID 124904870) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol
PubChem CID124904870
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol
SMILESCC1(C)CC(O)CC(C)(C)N1C[C@@H](O)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C23H43NO3/c1-20(2)13-18(26)14-21(3,4)24(20)15-17(25)9-11-27-19-12-16-8-10-23(19,7)22(16,5)6/h16-19,25-26H,8-15H2,1-7H3/t16-,17+,19-,23-/m1/s1
InChIKeyLVHVVULBVCVEDK-PDPLOHQNSA-N
XLogP3.98
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol with MolForge

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Related Compounds

1-[(2S)-2-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 98182532
(2R)-1-(azepan-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895539
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587940
(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904836
(2R)-1-(2-methylpropylamino)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587914
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587935
(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904826
1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982
(2R)-1-(4-phenylpiperazin-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895574
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680159
(2R)-1-[cyclohexyl(methyl)amino]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904883
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol?
The IUPAC name of 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol (CID 124904870) is 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol.
What is the SMILES notation for 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol?
The canonical SMILES for 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol is CC1(C)CC(O)CC(C)(C)N1C[C@@H](O)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol?
The InChIKey is LVHVVULBVCVEDK-PDPLOHQNSA-N. The full InChI is InChI=1S/C23H43NO3/c1-20(2)13-18(26)14-21(3,4)24(20)15-17(25)9-11-27-19-12-16-8-10-23(19,7)22(16,5)6/h16-19,25-26H,8-15H2,1-7H3/t16-,17+,19-,23-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol?
1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol has a molecular weight of 381.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol is sourced from PubChem (CID 124904870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).