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

C17H30N2O4 — CID 54660620

IUPAC2-[(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
SMILESCN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1
InChIInChI=1S/C17H30N2O4/c1-18(2)17(21)7-14-5-6-15-16(23-14)11-22-10-13(20)9-19(15)8-12-3-4-12/h12-16,20H,3-11H2,1-2H3/t13-,14+,15+,16-/m1/s1
InChIKeyNXJCBYVDQBKUGY-FXUDXRNXSA-N
MW326.44 g/mol
LogP0.48
Rot. Bonds4

About 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

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 (PubChem CID 54660620) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54660620
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name2-[(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
SMILESCN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1
InChIInChI=1S/C17H30N2O4/c1-18(2)17(21)7-14-5-6-15-16(23-14)11-22-10-13(20)9-19(15)8-12-3-4-12/h12-16,20H,3-11H2,1-2H3/t13-,14+,15+,16-/m1/s1
InChIKeyNXJCBYVDQBKUGY-FXUDXRNXSA-N
XLogP0.48
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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,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
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-[(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
2-[(3R,6aR,8S,10aR)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 54659806
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54660384
2-[(3R,6aS,8R,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-[(4-fluorophenyl)methyl]acetamide
CID 54658068
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
CID 54660450
(3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54657799
methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 54658052
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54658055
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1.
What is the InChIKey of 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?
The InChIKey is NXJCBYVDQBKUGY-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-18(2)17(21)7-14-5-6-15-16(23-14)11-22-10-13(20)9-19(15)8-12-3-4-12/h12-16,20H,3-11H2,1-2H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 326.44 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54660620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).