2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide

C17H30N2O5 — CID 54658793

IUPAC2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)CC)O1
InChIInChI=1S/C17H30N2O5/c1-3-7-18-16(21)8-13-5-6-14-15(24-13)11-23-10-12(20)9-19(14)17(22)4-2/h12-15,20H,3-11H2,1-2H3,(H,18,21)/t12-,13-,14+,15-/m1/s1
InChIKeyUJPKIUVYSWGSQB-APIJFGDWSA-N
MW342.44 g/mol
LogP0.45
Rot. Bonds5

About 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide

2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (PubChem CID 54658793) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
PubChem CID54658793
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)CC)O1
InChIInChI=1S/C17H30N2O5/c1-3-7-18-16(21)8-13-5-6-14-15(24-13)11-23-10-12(20)9-19(14)17(22)4-2/h12-15,20H,3-11H2,1-2H3,(H,18,21)/t12-,13-,14+,15-/m1/s1
InChIKeyUJPKIUVYSWGSQB-APIJFGDWSA-N
XLogP0.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide with MolForge

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Related Compounds

2-[(3R,6aR,8R,10aR)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 54658534
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54659736
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54658108
2-[(3R,6aS,8R,10aS)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54660504
2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658190
2-[(3R,6aS,8S,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658792
(3S,6aR,8R,10aR)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 53382785
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658634
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CID 54658339
(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659108
(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658675
(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659030

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide (CID 54658793) is 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)CC)O1.
What is the InChIKey of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
The InChIKey is UJPKIUVYSWGSQB-APIJFGDWSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-3-7-18-16(21)8-13-5-6-14-15(24-13)11-23-10-12(20)9-19(14)17(22)4-2/h12-15,20H,3-11H2,1-2H3,(H,18,21)/t12-,13-,14+,15-/m1/s1.
What are the key properties of 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide?
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide has a molecular weight of 342.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide is sourced from PubChem (CID 54658793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).