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

C17H28N2O5 — CID 54660463

IUPAC2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1
InChIInChI=1S/C17H28N2O5/c1-18(2)16(21)7-13-5-6-14-15(24-13)10-23-9-12(20)8-19(14)17(22)11-3-4-11/h11-15,20H,3-10H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyCEFRHJNSGXGPCX-TUVASFSCSA-N
MW340.42 g/mol
LogP0.01
Rot. Bonds3

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

2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide (PubChem CID 54660463) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
PubChem CID54660463
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1
InChIInChI=1S/C17H28N2O5/c1-18(2)16(21)7-13-5-6-14-15(24-13)10-23-9-12(20)8-19(14)17(22)11-3-4-11/h11-15,20H,3-10H2,1-2H3/t12-,13-,14-,15+/m1/s1
InChIKeyCEFRHJNSGXGPCX-TUVASFSCSA-N
XLogP0.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[(3R,6aS,8S,10aS)-1-(cyclopropylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
CID 54660620
2-[(3R,6aS,8S,10aS)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide
CID 54660608
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,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,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
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,6aR,8S,10aR)-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-ethylacetamide
CID 54660187
(3R,6aR,8R,10aR)-3-hydroxy-N-(4-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658179
(3S,6aS,8R,10aS)-3-hydroxy-N-(4-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658184
2-[(3R,6aS,8S,10aS)-1-(cyclopropylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
CID 54660495
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide (CID 54660463) is 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1.
What is the InChIKey of 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide?
The InChIKey is CEFRHJNSGXGPCX-TUVASFSCSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-18(2)16(21)7-13-5-6-14-15(24-13)10-23-9-12(20)8-19(14)17(22)11-3-4-11/h11-15,20H,3-10H2,1-2H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide?
2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide has a molecular weight of 340.42 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8R,10aR)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54660463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).