tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide

C32H38FN3O6 — CID 145220858

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccc3c(c2)OCO3)C1.O=C(NCCc1cccnc1)c1ccccc1F
InChIInChI=1S/C18H25NO5.C14H13FN2O/c1-18(2,3)24-17(20)19-8-4-5-13(10-19)11-21-14-6-7-15-16(9-14)23-12-22-15;15-13-6-2-1-5-12(13)14(18)17-9-7-11-4-3-8-16-10-11/h6-7,9,13H,4-5,8,10-12H2,1-3H3;1-6,8,10H,7,9H2,(H,17,18)
InChIKeyXSOTVMFGAWFXQV-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 145220858) has the molecular formula C32H38FN3O6 and a molecular weight of 579.67 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID145220858
Molecular FormulaC32H38FN3O6
Molecular Weight579.67 g/mol
Exact Mass579.27
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccc3c(c2)OCO3)C1.O=C(NCCc1cccnc1)c1ccccc1F
InChIInChI=1S/C18H25NO5.C14H13FN2O/c1-18(2,3)24-17(20)19-8-4-5-13(10-19)11-21-14-6-7-15-16(9-14)23-12-22-15;15-13-6-2-1-5-12(13)14(18)17-9-7-11-4-3-8-16-10-11/h6-7,9,13H,4-5,8,10-12H2,1-3H3;1-6,8,10H,7,9H2,(H,17,18)
InChIKeyXSOTVMFGAWFXQV-UHFFFAOYSA-N
XLogP5.63
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111380392
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
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 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl N-[2-[4-[[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methoxy]phenyl]ethyl]carbamate
CID 166791829
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide (CID 145220858) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide is CC(C)(C)OC(=O)N1CCCC(COc2ccc3c(c2)OCO3)C1.O=C(NCCc1cccnc1)c1ccccc1F.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is XSOTVMFGAWFXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5.C14H13FN2O/c1-18(2,3)24-17(20)19-8-4-5-13(10-19)11-21-14-6-7-15-16(9-14)23-12-22-15;15-13-6-2-1-5-12(13)14(18)17-9-7-11-4-3-8-16-10-11/h6-7,9,13H,4-5,8,10-12H2,1-3H3;1-6,8,10H,7,9H2,(H,17,18).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 579.67 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 145220858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).