(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol

C18H33NO2 — CID 98184974

IUPAC(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(C[C@H](O)COCC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H33NO2/c1-14-4-7-19(8-5-14)12-18(20)13-21-9-6-17-11-15-2-3-16(17)10-15/h14-18,20H,2-13H2,1H3/t15-,16-,17-,18+/m1/s1
InChIKeyXWNJAQFLBGHDAB-TVFCKZIOSA-N
MW295.47 g/mol
LogP2.92
Rot. Bonds7

About (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol

(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 98184974) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID98184974
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(C[C@H](O)COCC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C18H33NO2/c1-14-4-7-19(8-5-14)12-18(20)13-21-9-6-17-11-15-2-3-16(17)10-15/h14-18,20H,2-13H2,1H3/t15-,16-,17-,18+/m1/s1
InChIKeyXWNJAQFLBGHDAB-TVFCKZIOSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184723
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98588158
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98588160
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 124853179
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S)-1-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184980
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734901
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734900

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 98184974) is (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol is CC1CCN(C[C@H](O)COCC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is XWNJAQFLBGHDAB-TVFCKZIOSA-N. The full InChI is InChI=1S/C18H33NO2/c1-14-4-7-19(8-5-14)12-18(20)13-21-9-6-17-11-15-2-3-16(17)10-15/h14-18,20H,2-13H2,1H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 295.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 98184974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).