tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C24H33F3N2O5 — CID 130187221

IUPACtert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCCOOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C24H33F3N2O5/c1-5-32-34-21(30)17-10-13-29(15-17)20-14-18(24(25,26)27)6-7-19(20)16-8-11-28(12-9-16)22(31)33-23(2,3)4/h6-7,14,16-17H,5,8-13,15H2,1-4H3
InChIKeyWXSSGEKYTIJLNB-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 130187221) has the molecular formula C24H33F3N2O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID130187221
Molecular FormulaC24H33F3N2O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Nametert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCCOOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C24H33F3N2O5/c1-5-32-34-21(30)17-10-13-29(15-17)20-14-18(24(25,26)27)6-7-19(20)16-8-11-28(12-9-16)22(31)33-23(2,3)4/h6-7,14,16-17H,5,8-13,15H2,1-4H3
InChIKeyWXSSGEKYTIJLNB-UHFFFAOYSA-N
XLogP5.14
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
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 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 118551049
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968486
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 155199367
1-[2-[1-[(3R,4R)-1-tert-butyl-4-(4-ethoxyphenyl)-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749262
ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
(1-tert-butylpyrrolidin-3-yl)-[4-[2-(4-sulfanylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 144968407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 130187221) is tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CCOOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is WXSSGEKYTIJLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O5/c1-5-32-34-21(30)17-10-13-29(15-17)20-14-18(24(25,26)27)6-7-19(20)16-8-11-28(12-9-16)22(31)33-23(2,3)4/h6-7,14,16-17H,5,8-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130187221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).