benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride

C20H31ClN2O3 — CID 11058072

IUPACbenzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1CCOC1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C20H30N2O3.ClH/c23-20(25-16-17-6-2-1-3-7-17)22-14-5-4-8-18(22)11-15-24-19-9-12-21-13-10-19;/h1-3,6-7,18-19,21H,4-5,8-16H2;1H/t18-;/m0./s1
InChIKeyGMUAGMPUEJOOOB-FERBBOLQSA-N
MW382.93 g/mol
LogP-0.69
Rot. Bonds6

About benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride

benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride (PubChem CID 11058072) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride
PubChem CID11058072
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Namebenzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1CCOC1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C20H30N2O3.ClH/c23-20(25-16-17-6-2-1-3-7-17)22-14-5-4-8-18(22)11-15-24-19-9-12-21-13-10-19;/h1-3,6-7,18-19,21H,4-5,8-16H2;1H/t18-;/m0./s1
InChIKeyGMUAGMPUEJOOOB-FERBBOLQSA-N
XLogP-0.69
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 66990374
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2S)-2-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169075
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride?
The IUPAC name of benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride (CID 11058072) is benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride.
What is the SMILES notation for benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride?
The canonical SMILES for benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride is O=C(OCc1ccccc1)N1CCCC[C@H]1CCOC1CC[NH2+]CC1.[Cl-].
What is the InChIKey of benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride?
The InChIKey is GMUAGMPUEJOOOB-FERBBOLQSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c23-20(25-16-17-6-2-1-3-7-17)22-14-5-4-8-18(22)11-15-24-19-9-12-21-13-10-19;/h1-3,6-7,18-19,21H,4-5,8-16H2;1H/t18-;/m0./s1.
What are the key properties of benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride?
benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride has a molecular weight of 382.93 g/mol, XLogP of -0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride is sourced from PubChem (CID 11058072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).