3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide

C13H24N2O4 — CID 77259572

IUPAC3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
SMILESCC(C)CC(=O)NC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C13H24N2O4/c1-7(2)5-10(17)14-8-6-15-4-3-9(16)11(15)13(19)12(8)18/h7-9,11-13,16,18-19H,3-6H2,1-2H3,(H,14,17)
InChIKeyCIZOTVLCKOIKQA-UHFFFAOYSA-N
MW272.34 g/mol
LogP-1.31
Rot. Bonds3

About 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide

3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide (PubChem CID 77259572) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
PubChem CID77259572
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
SMILESCC(C)CC(=O)NC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C13H24N2O4/c1-7(2)5-10(17)14-8-6-15-4-3-9(16)11(15)13(19)12(8)18/h7-9,11-13,16,18-19H,3-6H2,1-2H3,(H,14,17)
InChIKeyCIZOTVLCKOIKQA-UHFFFAOYSA-N
XLogP-1.31
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77386335
1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77389932
N-(3-amino-1-methylpiperidin-4-yl)-3-methylbutanamide;ethane
CID 142327055
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
CID 18640775
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 2-ethylbutanoate
CID 11529366
(1S,6S,7S,8R,8aR)-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 14636219
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 2,2-dimethylpropanoate
CID 10683657

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide?
The IUPAC name of 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide (CID 77259572) is 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide.
What is the SMILES notation for 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide?
The canonical SMILES for 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide is CC(C)CC(=O)NC1CN2CCC(O)C2C(O)C1O.
What is the InChIKey of 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide?
The InChIKey is CIZOTVLCKOIKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7(2)5-10(17)14-8-6-15-4-3-9(16)11(15)13(19)12(8)18/h7-9,11-13,16,18-19H,3-6H2,1-2H3,(H,14,17).
What are the key properties of 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide?
3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide has a molecular weight of 272.34 g/mol, XLogP of -1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide is sourced from PubChem (CID 77259572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).