2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone

C13H21N3O2S — CID 136730323

IUPAC2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone
SMILESO=C(C/N=C1/NC2(CCOCC2)CS1)N1CCCC1
InChIInChI=1S/C13H21N3O2S/c17-11(16-5-1-2-6-16)9-14-12-15-13(10-19-12)3-7-18-8-4-13/h1-10H2,(H,14,15)
InChIKeyFDIFHJYOLSHMFN-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.85
Rot. Bonds2

About 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone

2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone (PubChem CID 136730323) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone
PubChem CID136730323
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone
SMILESO=C(C/N=C1/NC2(CCOCC2)CS1)N1CCCC1
InChIInChI=1S/C13H21N3O2S/c17-11(16-5-1-2-6-16)9-14-12-15-13(10-19-12)3-7-18-8-4-13/h1-10H2,(H,14,15)
InChIKeyFDIFHJYOLSHMFN-UHFFFAOYSA-N
XLogP0.85
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone (CID 136730323) is 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone is O=C(C/N=C1/NC2(CCOCC2)CS1)N1CCCC1.
What is the InChIKey of 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone?
The InChIKey is FDIFHJYOLSHMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c17-11(16-5-1-2-6-16)9-14-12-15-13(10-19-12)3-7-18-8-4-13/h1-10H2,(H,14,15).
What are the key properties of 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone?
2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone has a molecular weight of 283.40 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 136730323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).