tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

C30H37FN4O6 — CID 145220865

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccc3c(c2)OCO3)C1.O=C(NCCc1cnc[nH]1)c1ccccc1F
InChIInChI=1S/C18H25NO5.C12H12FN3O/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;13-11-4-2-1-3-10(11)12(17)15-6-5-9-7-14-8-16-9/h6-7,9,13H,4-5,8,10-12H2,1-3H3;1-4,7-8H,5-6H2,(H,14,16)(H,15,17)
InChIKeyGRBOHEWYQOAPDY-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.96
Rot. Bonds7

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 145220865) has the molecular formula C30H37FN4O6 and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID145220865
Molecular FormulaC30H37FN4O6
Molecular Weight568.65 g/mol
Exact Mass568.27
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccc3c(c2)OCO3)C1.O=C(NCCc1cnc[nH]1)c1ccccc1F
InChIInChI=1S/C18H25NO5.C12H12FN3O/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;13-11-4-2-1-3-10(11)12(17)15-6-5-9-7-14-8-16-9/h6-7,9,13H,4-5,8,10-12H2,1-3H3;1-4,7-8H,5-6H2,(H,14,16)(H,15,17)
InChIKeyGRBOHEWYQOAPDY-UHFFFAOYSA-N
XLogP4.96
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 145220865) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is CC(C)(C)OC(=O)N1CCCC(COc2ccc3c(c2)OCO3)C1.O=C(NCCc1cnc[nH]1)c1ccccc1F.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The InChIKey is GRBOHEWYQOAPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5.C12H12FN3O/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;13-11-4-2-1-3-10(11)12(17)15-6-5-9-7-14-8-16-9/h6-7,9,13H,4-5,8,10-12H2,1-3H3;1-4,7-8H,5-6H2,(H,14,16)(H,15,17).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperidine-1-carboxylate;2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 568.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 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-(1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 145220865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).