ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride

C20H40ClNO2 — CID 117069127

IUPACethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCN1CCCC(C(=O)OCC)C1.Cl
InChIInChI=1S/C20H39NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-16-21-17-14-15-19(18-21)20(22)23-4-2;/h19H,3-18H2,1-2H3;1H
InChIKeyCDNJJISSHWNHJG-UHFFFAOYSA-N
MW362.00 g/mol
LogP5.60
Rot. Bonds13

About ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride

ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride (PubChem CID 117069127) has the molecular formula C20H40ClNO2 and a molecular weight of 362.00 g/mol. Its IUPAC name is ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
PubChem CID117069127
Molecular FormulaC20H40ClNO2
Molecular Weight362.00 g/mol
Exact Mass361.27
IUPAC Nameethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
SMILESCCCCCCCCCCCCN1CCCC(C(=O)OCC)C1.Cl
InChIInChI=1S/C20H39NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-16-21-17-14-15-19(18-21)20(22)23-4-2;/h19H,3-18H2,1-2H3;1H
InChIKeyCDNJJISSHWNHJG-UHFFFAOYSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.00
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
methyl (3S)-1-decylpiperidine-3-carboxylate
CID 115537543
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
ethyl (3R)-1-[3-(dimethylamino)propyl]piperidine-3-carboxylate
CID 103785632
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
(3S)-1-dodecylpiperidine-3-carboxamide
CID 98141559
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 1-(3-azidopropyl)piperidine-3-carboxylate
CID 61396117
ethyl 1-(3-methylsulfonyloxypropyl)piperidine-3-carboxylate
CID 19261841
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291

Frequently Asked Questions

What is the IUPAC name of ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride (CID 117069127) is ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride is CCCCCCCCCCCCN1CCCC(C(=O)OCC)C1.Cl.
What is the InChIKey of ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride?
The InChIKey is CDNJJISSHWNHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-16-21-17-14-15-19(18-21)20(22)23-4-2;/h19H,3-18H2,1-2H3;1H.
What are the key properties of ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride?
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride has a molecular weight of 362.00 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 117069127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).