(3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione

C15H21NO4 — CID 101235407

IUPAC(3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
SMILESCCCC[C@H]1C[C@]2(C=CC(=O)C=C2OC)N(OC)C1=O
InChIInChI=1S/C15H21NO4/c1-4-5-6-11-10-15(16(20-3)14(11)18)8-7-12(17)9-13(15)19-2/h7-9,11H,4-6,10H2,1-3H3/t11-,15-/m0/s1
InChIKeyGQWQSSHPFNVYMX-NHYWBVRUSA-N
MW279.34 g/mol
LogP1.99
Rot. Bonds5

About (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione

(3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione (PubChem CID 101235407) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione.

Molecular Properties

Compound Name(3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
PubChem CID101235407
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
SMILESCCCC[C@H]1C[C@]2(C=CC(=O)C=C2OC)N(OC)C1=O
InChIInChI=1S/C15H21NO4/c1-4-5-6-11-10-15(16(20-3)14(11)18)8-7-12(17)9-13(15)19-2/h7-9,11H,4-6,10H2,1-3H3/t11-,15-/m0/s1
InChIKeyGQWQSSHPFNVYMX-NHYWBVRUSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-Dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
CID 11601011
(3R,5S)-3-tert-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
CID 11680713
(4R,5S)-1,6-dimethoxy-4-methyl-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
CID 101235404
(3S,5R)-1,6-dimethoxy-3-methyl-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
CID 101235405
(4R,5R)-4-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
CID 101235406

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
The IUPAC name of (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione (CID 101235407) is (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione.
What is the SMILES notation for (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
The canonical SMILES for (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione is CCCC[C@H]1C[C@]2(C=CC(=O)C=C2OC)N(OC)C1=O.
What is the InChIKey of (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
The InChIKey is GQWQSSHPFNVYMX-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-5-6-11-10-15(16(20-3)14(11)18)8-7-12(17)9-13(15)19-2/h7-9,11H,4-6,10H2,1-3H3/t11-,15-/m0/s1.
What are the key properties of (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
(3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione has a molecular weight of 279.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-1,6-dimethoxy-1-azaspiro[4.5]deca-6,9-diene-2,8-dione is sourced from PubChem (CID 101235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).