(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine

C24H28ClNO3 — CID 58737554

IUPAC(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
SMILESClc1ccc(C2(CN3CCC[C@H](COc4ccc5c(c4)OCO5)C3)CCC2)cc1
InChIInChI=1S/C24H28ClNO3/c25-20-6-4-19(5-7-20)24(10-2-11-24)16-26-12-1-3-18(14-26)15-27-21-8-9-22-23(13-21)29-17-28-22/h4-9,13,18H,1-3,10-12,14-17H2/t18-/m0/s1
InChIKeyVPJHPPVEAWYIQS-SFHVURJKSA-N
MW413.95 g/mol
LogP5.28
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine

(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine (PubChem CID 58737554) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
PubChem CID58737554
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
SMILESClc1ccc(C2(CN3CCC[C@H](COc4ccc5c(c4)OCO5)C3)CCC2)cc1
InChIInChI=1S/C24H28ClNO3/c25-20-6-4-19(5-7-20)24(10-2-11-24)16-26-12-1-3-18(14-26)15-27-21-8-9-22-23(13-21)29-17-28-22/h4-9,13,18H,1-3,10-12,14-17H2/t18-/m0/s1
InChIKeyVPJHPPVEAWYIQS-SFHVURJKSA-N
XLogP5.28
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520
(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
3-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-cyclopentylcyclopentan-1-amine
CID 91030232
2-(1,3-benzodioxol-5-yloxymethyl)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]morpholine
CID 10160750
1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737442
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 51586614
4-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(cyclohexylmethyl)piperidine
CID 70056385
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 142125033
N-[[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;N-[[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]-N-methylaniline;iodomethane;oxolane
CID 159395104
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
CID 74229061
7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 54079753

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine (CID 58737554) is (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine is Clc1ccc(C2(CN3CCC[C@H](COc4ccc5c(c4)OCO5)C3)CCC2)cc1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine?
The InChIKey is VPJHPPVEAWYIQS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28ClNO3/c25-20-6-4-19(5-7-20)24(10-2-11-24)16-26-12-1-3-18(14-26)15-27-21-8-9-22-23(13-21)29-17-28-22/h4-9,13,18H,1-3,10-12,14-17H2/t18-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine?
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine has a molecular weight of 413.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine is sourced from PubChem (CID 58737554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).