dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate

C15H23F3N2O4 — CID 66978606

IUPACdimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(CN2CCC[C@@H]2C(F)(F)F)C1
InChIInChI=1S/C15H23F3N2O4/c1-23-13(21)10-5-7-20(14(22)24-2)11(8-10)9-19-6-3-4-12(19)15(16,17)18/h10-12H,3-9H2,1-2H3/t10?,11?,12-/m1/s1
InChIKeySECLLFZNJDDPQW-HTAVTVPLSA-N
MW352.35 g/mol
LogP2.03
Rot. Bonds3

About dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate

dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate (PubChem CID 66978606) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
PubChem CID66978606
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Namedimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(CN2CCC[C@@H]2C(F)(F)F)C1
InChIInChI=1S/C15H23F3N2O4/c1-23-13(21)10-5-7-20(14(22)24-2)11(8-10)9-19-6-3-4-12(19)15(16,17)18/h10-12H,3-9H2,1-2H3/t10?,11?,12-/m1/s1
InChIKeySECLLFZNJDDPQW-HTAVTVPLSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate
CID 59536558
Dimethyl 2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 66978607
2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid
CID 66978614
2-[[2-(Trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid
CID 66978615
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
2-[(3,3-Difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66978634
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
1-methoxycarbonyl-2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 66978653
1-methoxycarbonyl-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 66978654
1-Methoxycarbonyl-2-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 66978656

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate (CID 66978606) is dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(CN2CCC[C@@H]2C(F)(F)F)C1.
What is the InChIKey of dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is SECLLFZNJDDPQW-HTAVTVPLSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-23-13(21)10-5-7-20(14(22)24-2)11(8-10)9-19-6-3-4-12(19)15(16,17)18/h10-12H,3-9H2,1-2H3/t10?,11?,12-/m1/s1.
What are the key properties of dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 66978606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).