ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride

C21H38ClNO4 — CID 18593464

IUPACethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CC(O)COC2CC3CCC2(C)C3(C)C)C1.Cl
InChIInChI=1S/C21H37NO4.ClH/c1-5-25-19(24)15-7-6-10-22(12-15)13-17(23)14-26-18-11-16-8-9-21(18,4)20(16,2)3;/h15-18,23H,5-14H2,1-4H3;1H
InChIKeyRUMMMDLLSITIJH-UHFFFAOYSA-N
MW403.99 g/mol
LogP3.28
Rot. Bonds7

About ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride

ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 18593464) has the molecular formula C21H38ClNO4 and a molecular weight of 403.99 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride
PubChem CID18593464
Molecular FormulaC21H38ClNO4
Molecular Weight403.99 g/mol
Exact Mass403.25
IUPAC Nameethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CC(O)COC2CC3CCC2(C)C3(C)C)C1.Cl
InChIInChI=1S/C21H37NO4.ClH/c1-5-25-19(24)15-7-6-10-22(12-15)13-17(23)14-26-18-11-16-8-9-21(18,4)20(16,2)3;/h15-18,23H,5-14H2,1-4H3;1H
InChIKeyRUMMMDLLSITIJH-UHFFFAOYSA-N
XLogP3.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.99
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

(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
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
(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
(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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 18593474
(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
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182491
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
CID 113330813
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride (CID 18593464) is ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(CC(O)COC2CC3CCC2(C)C3(C)C)C1.Cl.
What is the InChIKey of ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is RUMMMDLLSITIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4.ClH/c1-5-25-19(24)15-7-6-10-22(12-15)13-17(23)14-26-18-11-16-8-9-21(18,4)20(16,2)3;/h15-18,23H,5-14H2,1-4H3;1H.
What are the key properties of ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 403.99 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 18593464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).