1,2,3-trioxaspiro[4.5]decan-6-amine

C7H13NO3 — CID 176878457

IUPAC1,2,3-trioxaspiro[4.5]decan-6-amine
SMILESNC1CCCCC12COOO2
InChIInChI=1S/C7H13NO3/c8-6-3-1-2-4-7(6)5-9-11-10-7/h6H,1-5,8H2
InChIKeyFHKJPFUADGNCOU-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.52
Rot. Bonds

About 1,2,3-trioxaspiro[4.5]decan-6-amine

1,2,3-trioxaspiro[4.5]decan-6-amine (PubChem CID 176878457) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1,2,3-trioxaspiro[4.5]decan-6-amine.

Molecular Properties

Compound Name1,2,3-trioxaspiro[4.5]decan-6-amine
PubChem CID176878457
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1,2,3-trioxaspiro[4.5]decan-6-amine
SMILESNC1CCCCC12COOO2
InChIInChI=1S/C7H13NO3/c8-6-3-1-2-4-7(6)5-9-11-10-7/h6H,1-5,8H2
InChIKeyFHKJPFUADGNCOU-UHFFFAOYSA-N
XLogP0.52
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trioxaspiro[4.5]decan-6-amine?
The IUPAC name of 1,2,3-trioxaspiro[4.5]decan-6-amine (CID 176878457) is 1,2,3-trioxaspiro[4.5]decan-6-amine.
What is the SMILES notation for 1,2,3-trioxaspiro[4.5]decan-6-amine?
The canonical SMILES for 1,2,3-trioxaspiro[4.5]decan-6-amine is NC1CCCCC12COOO2.
What is the InChIKey of 1,2,3-trioxaspiro[4.5]decan-6-amine?
The InChIKey is FHKJPFUADGNCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c8-6-3-1-2-4-7(6)5-9-11-10-7/h6H,1-5,8H2.
What are the key properties of 1,2,3-trioxaspiro[4.5]decan-6-amine?
1,2,3-trioxaspiro[4.5]decan-6-amine has a molecular weight of 159.18 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trioxaspiro[4.5]decan-6-amine is sourced from PubChem (CID 176878457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).