methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride

C13H22ClF3N2O2 — CID 66978692

IUPACmethyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(CN2CCCC2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H21F3N2O2.ClH/c1-20-12(19)9-4-5-17-10(7-9)8-18-6-2-3-11(18)13(14,15)16;/h9-11,17H,2-8H2,1H3;1H
InChIKeyWRHYIWJELQSIEQ-UHFFFAOYSA-N
MW330.78 g/mol
LogP1.98
Rot. Bonds3

About methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride

methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 66978692) has the molecular formula C13H22ClF3N2O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
PubChem CID66978692
Molecular FormulaC13H22ClF3N2O2
Molecular Weight330.78 g/mol
Exact Mass330.13
IUPAC Namemethyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(CN2CCCC2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H21F3N2O2.ClH/c1-20-12(19)9-4-5-17-10(7-9)8-18-6-2-3-11(18)13(14,15)16;/h9-11,17H,2-8H2,1H3;1H
InChIKeyWRHYIWJELQSIEQ-UHFFFAOYSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978606
Dimethyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978607
Methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate;dihydrochloride
CID 66978623
Methyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-4-carboxylate
CID 66978624
methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
CID 66978641
methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
CID 66978642
dimethyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978661
methyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
CID 66978669
Methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
CID 66978670
Dimethyl 2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
CID 66978694
tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
CID 157827150
methyl 2-[(3S)-1-piperidin-3-ylpyrrolidin-3-yl]acetate;2,2,2-trifluoroacetic acid
CID 176111163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride (CID 66978692) is methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride is COC(=O)C1CCNC(CN2CCCC2C(F)(F)F)C1.Cl.
What is the InChIKey of methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is WRHYIWJELQSIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2.ClH/c1-20-12(19)9-4-5-17-10(7-9)8-18-6-2-3-11(18)13(14,15)16;/h9-11,17H,2-8H2,1H3;1H.
What are the key properties of methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 330.78 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 66978692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).