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

C13H21F3N2O2 — CID 66978642

IUPACmethyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCNC(CN2CCC[C@H]2C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O2/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/t9?,10?,11-/m0/s1
InChIKeyWOEKPWHKBGRXCD-ILDUYXDCSA-N
MW294.32 g/mol
LogP1.55
Rot. Bonds3

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

methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 66978642) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
PubChem CID66978642
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Namemethyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCNC(CN2CCC[C@H]2C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O2/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/t9?,10?,11-/m0/s1
InChIKeyWOEKPWHKBGRXCD-ILDUYXDCSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate (CID 66978642) is methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCNC(CN2CCC[C@H]2C(F)(F)F)C1.
What is the InChIKey of methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is WOEKPWHKBGRXCD-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H21F3N2O2/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/t9?,10?,11-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate?
methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 294.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 66978642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).