methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C20H27F3N2O3 — CID 130195726

IUPACmethyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOCC1NCCC1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H27F3N2O3/c1-27-12-17-15(5-8-24-17)16-4-3-14(20(21,22)23)11-18(16)25-9-6-13(7-10-25)19(26)28-2/h3-4,11,13,15,17,24H,5-10,12H2,1-2H3
InChIKeyDJOQUXAXXXFHPP-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.19
Rot. Bonds5

About methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130195726) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID130195726
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Namemethyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOCC1NCCC1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H27F3N2O3/c1-27-12-17-15(5-8-24-17)16-4-3-14(20(21,22)23)11-18(16)25-9-6-13(7-10-25)19(26)28-2/h3-4,11,13,15,17,24H,5-10,12H2,1-2H3
InChIKeyDJOQUXAXXXFHPP-UHFFFAOYSA-N
XLogP3.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
methyl 1-[5-chloro-2-[(3S,4S)-4-(methoxymethyl)-5-oxopyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 130195916
methyl 1-[2-[(3S,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-5-methylphenyl]piperidine-4-carboxylate
CID 118550962
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 153314306
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]azepane
CID 130195875
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
methyl (6R)-7-methoxy-15-(trifluoromethyl)-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
CID 118550992
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550932
methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199359
tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 144968464

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130195726) is methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COCC1NCCC1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is DJOQUXAXXXFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-27-12-17-15(5-8-24-17)16-4-3-14(20(21,22)23)11-18(16)25-9-6-13(7-10-25)19(26)28-2/h3-4,11,13,15,17,24H,5-10,12H2,1-2H3.
What are the key properties of methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130195726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).