tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate

C26H33NO6 — CID 175678871

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
SMILESCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H33NO6/c1-5-29-20-8-6-18(7-9-20)22-12-13-27(25(28)33-26(2,3)4)15-19(22)16-30-21-10-11-23-24(14-21)32-17-31-23/h6-11,14,19,22H,5,12-13,15-17H2,1-4H3
InChIKeyJJYBKRBFTPUGAH-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate (PubChem CID 175678871) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
PubChem CID175678871
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
SMILESCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H33NO6/c1-5-29-20-8-6-18(7-9-20)22-12-13-27(25(28)33-26(2,3)4)15-19(22)16-30-21-10-11-23-24(14-21)32-17-31-23/h6-11,14,19,22H,5,12-13,15-17H2,1-4H3
InChIKeyJJYBKRBFTPUGAH-UHFFFAOYSA-N
XLogP5.23
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate
CID 135184931
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate
CID 135184910
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
CID 139787582
tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677350
3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 67853203
3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 123627733
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate (CID 175678871) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate is CCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate?
The InChIKey is JJYBKRBFTPUGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-5-29-20-8-6-18(7-9-20)22-12-13-27(25(28)33-26(2,3)4)15-19(22)16-30-21-10-11-23-24(14-21)32-17-31-23/h6-11,14,19,22H,5,12-13,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 175678871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).