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

C15H23F3N2O4 — CID 124563748

IUPACdimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OC)[C@H](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-/m0/s1
InChIKeySECLLFZNJDDPQW-SRVKXCTJSA-N
MW352.35 g/mol
LogP2.03
Rot. Bonds3

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

dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate (PubChem CID 124563748) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
PubChem CID124563748
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Namedimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OC)[C@H](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-/m0/s1
InChIKeySECLLFZNJDDPQW-SRVKXCTJSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate (CID 124563748) is dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate is COC(=O)[C@H]1CCN(C(=O)OC)[C@H](CN2CCC[C@H]2C(F)(F)F)C1.
What is the InChIKey of dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is SECLLFZNJDDPQW-SRVKXCTJSA-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-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate?
dimethyl (2S,4S)-2-[[(2S)-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 (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 124563748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).