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

C22H41NO3 — CID 98182532

IUPAC1-[(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
SMILESCC1(C)CC(O)CC(C)(C)N1C[C@H](O)CO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C22H41NO3/c1-19(2)11-16(24)12-20(3,4)23(19)13-17(25)14-26-18-10-15-8-9-22(18,7)21(15,5)6/h15-18,24-25H,8-14H2,1-7H3/t15-,17-,18+,22-/m0/s1
InChIKeyNVKSSTCWFDFJDJ-FCQWJQKHSA-N
MW367.57 g/mol
LogP3.59
Rot. Bonds5

About 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

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 (PubChem CID 98182532) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID98182532
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name1-[(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
SMILESCC1(C)CC(O)CC(C)(C)N1C[C@H](O)CO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C22H41NO3/c1-19(2)11-16(24)12-20(3,4)23(19)13-17(25)14-26-18-10-15-8-9-22(18,7)21(15,5)6/h15-18,24-25H,8-14H2,1-7H3/t15-,17-,18+,22-/m0/s1
InChIKeyNVKSSTCWFDFJDJ-FCQWJQKHSA-N
XLogP3.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100802838
(2R)-1-(4-ethylpiperazin-1-yl)-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760850
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124727716
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827311
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
(2R)-1-(2-methylpropylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760996
1-(2-methylpropylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 18593483
(2S)-1-(2-methylpropylamino)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182501
(2R)-1-(diethylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760102
(2R)-1-[di(propan-2-yl)amino]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98184716
(2S)-1-(propan-2-ylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(O)CC(C)(C)N1C[C@H](O)CO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is NVKSSTCWFDFJDJ-FCQWJQKHSA-N. The full InChI is InChI=1S/C22H41NO3/c1-19(2)11-16(24)12-20(3,4)23(19)13-17(25)14-26-18-10-15-8-9-22(18,7)21(15,5)6/h15-18,24-25H,8-14H2,1-7H3/t15-,17-,18+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 367.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98182532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).