N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide

C16H26N2O4 — CID 124856012

IUPACN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)CC1
InChIInChI=1S/C16H26N2O4/c1-11(19)18-6-4-12(5-7-18)16(20)17-13-2-3-14-15(10-13)22-9-8-21-14/h12-15H,2-10H2,1H3,(H,17,20)/t13-,14+,15+/m1/s1
InChIKeyZTIODKNBKIEAJC-ILXRZTDVSA-N
MW310.39 g/mol
LogP0.70
Rot. Bonds2

About N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide

N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide (PubChem CID 124856012) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide
PubChem CID124856012
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC NameN-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)CC1
InChIInChI=1S/C16H26N2O4/c1-11(19)18-6-4-12(5-7-18)16(20)17-13-2-3-14-15(10-13)22-9-8-21-14/h12-15H,2-10H2,1H3,(H,17,20)/t13-,14+,15+/m1/s1
InChIKeyZTIODKNBKIEAJC-ILXRZTDVSA-N
XLogP0.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide?
The IUPAC name of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide (CID 124856012) is N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)CC1.
What is the InChIKey of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide?
The InChIKey is ZTIODKNBKIEAJC-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-11(19)18-6-4-12(5-7-18)16(20)17-13-2-3-14-15(10-13)22-9-8-21-14/h12-15H,2-10H2,1H3,(H,17,20)/t13-,14+,15+/m1/s1.
What are the key properties of N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide?
N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide has a molecular weight of 310.39 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-1-acetylpiperidine-4-carboxamide is sourced from PubChem (CID 124856012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).