2-[(3R,6aS,8S,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

C17H28N2O5 — CID 53382770

IUPAC2-[(3R,6aS,8S,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
SMILESCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1
InChIInChI=1S/C17H28N2O5/c1-2-18-16(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,2-10H2,1H3,(H,18,21)/t12-,13+,14+,15-/m1/s1
InChIKeyPVVGJMGUMRPDBS-CBBWQLFWSA-N
MW340.42 g/mol
LogP0.06
Rot. Bonds4

About 2-[(3R,6aS,8S,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

2-[(3R,6aS,8S,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 (PubChem CID 53382770) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(3R,6aS,8S,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.

Molecular Properties

Compound Name2-[(3R,6aS,8S,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
PubChem CID53382770
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-[(3R,6aS,8S,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
SMILESCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1
InChIInChI=1S/C17H28N2O5/c1-2-18-16(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,2-10H2,1H3,(H,18,21)/t12-,13+,14+,15-/m1/s1
InChIKeyPVVGJMGUMRPDBS-CBBWQLFWSA-N
XLogP0.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6aS,8S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aS,8S,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?
The IUPAC name of 2-[(3R,6aS,8S,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 53382770) is 2-[(3R,6aS,8S,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.
What is the SMILES notation for 2-[(3R,6aS,8S,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?
The canonical SMILES for 2-[(3R,6aS,8S,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 is CCNC(=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,6aS,8S,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?
The InChIKey is PVVGJMGUMRPDBS-CBBWQLFWSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-2-18-16(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,2-10H2,1H3,(H,18,21)/t12-,13+,14+,15-/m1/s1.
What are the key properties of 2-[(3R,6aS,8S,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?
2-[(3R,6aS,8S,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 has a molecular weight of 340.42 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aS,8S,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 is sourced from PubChem (CID 53382770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).