tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C31H41F3N2O3 — CID 144968464

IUPACtert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(C)C1CN(Cc2ccccc2)CC1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H41F3N2O3/c1-21(38-5)26-19-35(18-22-9-7-6-8-10-22)20-27(26)25-12-11-24(31(32,33)34)17-28(25)36-15-13-23(14-16-36)29(37)39-30(2,3)4/h6-12,17,21,23,26-27H,13-16,18-20H2,1-5H3
InChIKeyOICGHICWQIGLHD-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.51
Rot. Bonds7

About tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 144968464) has the molecular formula C31H41F3N2O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID144968464
Molecular FormulaC31H41F3N2O3
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Nametert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(C)C1CN(Cc2ccccc2)CC1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H41F3N2O3/c1-21(38-5)26-19-35(18-22-9-7-6-8-10-22)20-27(26)25-12-11-24(31(32,33)34)17-28(25)36-15-13-23(14-16-36)29(37)39-30(2,3)4/h6-12,17,21,23,26-27H,13-16,18-20H2,1-5H3
InChIKeyOICGHICWQIGLHD-UHFFFAOYSA-N
XLogP6.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
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
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 1-[2-[(3S,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187068
methyl 1-[2-[2-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195726
tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118551044
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
(3R,4S)-1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 118550958
1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 67131473
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 144968464) is tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(C)C1CN(Cc2ccccc2)CC1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is OICGHICWQIGLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N2O3/c1-21(38-5)26-19-35(18-22-9-7-6-8-10-22)20-27(26)25-12-11-24(31(32,33)34)17-28(25)36-15-13-23(14-16-36)29(37)39-30(2,3)4/h6-12,17,21,23,26-27H,13-16,18-20H2,1-5H3.
What are the key properties of tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 144968464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).