benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate

C18H27NO6 — CID 172576280

IUPACbenzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCOC(COCC1(O)CCN(C(=O)OCc2ccccc2)CC1)OC
InChIInChI=1S/C18H27NO6/c1-22-16(23-2)13-24-14-18(21)8-10-19(11-9-18)17(20)25-12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3
InChIKeyWUAZDGFTVFKWOW-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.79
Rot. Bonds8

About benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate

benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 172576280) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID172576280
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Namebenzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate
SMILESCOC(COCC1(O)CCN(C(=O)OCc2ccccc2)CC1)OC
InChIInChI=1S/C18H27NO6/c1-22-16(23-2)13-24-14-18(21)8-10-19(11-9-18)17(20)25-12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3
InChIKeyWUAZDGFTVFKWOW-UHFFFAOYSA-N
XLogP1.79
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
CID 172575946
benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
CID 172576308
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate (CID 172576280) is benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate is COC(COCC1(O)CCN(C(=O)OCc2ccccc2)CC1)OC.
What is the InChIKey of benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is WUAZDGFTVFKWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-22-16(23-2)13-24-14-18(21)8-10-19(11-9-18)17(20)25-12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3.
What are the key properties of benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate?
benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 172576280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).