1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone

C17H29NO4 — CID 124801146

IUPAC1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(C[C@@H](CCOCC3CCOCC3)CCO2)C1
InChIInChI=1S/C17H29NO4/c1-14(19)18-12-17(13-18)10-15(5-9-22-17)2-8-21-11-16-3-6-20-7-4-16/h15-16H,2-13H2,1H3/t15-/m0/s1
InChIKeyPAIJFDNORUCEJU-HNNXBMFYSA-N
MW311.42 g/mol
LogP1.85
Rot. Bonds5

About 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 124801146) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID124801146
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(C[C@@H](CCOCC3CCOCC3)CCO2)C1
InChIInChI=1S/C17H29NO4/c1-14(19)18-12-17(13-18)10-15(5-9-22-17)2-8-21-11-16-3-6-20-7-4-16/h15-16H,2-13H2,1H3/t15-/m0/s1
InChIKeyPAIJFDNORUCEJU-HNNXBMFYSA-N
XLogP1.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 124801146) is 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone is CC(=O)N1CC2(C[C@@H](CCOCC3CCOCC3)CCO2)C1.
What is the InChIKey of 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is PAIJFDNORUCEJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-14(19)18-12-17(13-18)10-15(5-9-22-17)2-8-21-11-16-3-6-20-7-4-16/h15-16H,2-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 311.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 124801146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).