(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one

C21H36N2O2 — CID 124721262

IUPAC(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCC[C@]2(CC=CCC2)C1)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H36N2O2/c1-16(2)19(23-13-17(3)25-18(4)14-23)20(24)22-12-8-11-21(15-22)9-6-5-7-10-21/h5-6,16-19H,7-15H2,1-4H3/t17-,18+,19-,21+/m0/s1
InChIKeyAAXACJMGJMIZTL-YOUFYPILSA-N
MW348.53 g/mol
LogP3.47
Rot. Bonds3

About (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one

(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one (PubChem CID 124721262) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one
PubChem CID124721262
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCC[C@]2(CC=CCC2)C1)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H36N2O2/c1-16(2)19(23-13-17(3)25-18(4)14-23)20(24)22-12-8-11-21(15-22)9-6-5-7-10-21/h5-6,16-19H,7-15H2,1-4H3/t17-,18+,19-,21+/m0/s1
InChIKeyAAXACJMGJMIZTL-YOUFYPILSA-N
XLogP3.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one (CID 124721262) is (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one is CC(C)[C@@H](C(=O)N1CCC[C@]2(CC=CCC2)C1)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one?
The InChIKey is AAXACJMGJMIZTL-YOUFYPILSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-16(2)19(23-13-17(3)25-18(4)14-23)20(24)22-12-8-11-21(15-22)9-6-5-7-10-21/h5-6,16-19H,7-15H2,1-4H3/t17-,18+,19-,21+/m0/s1.
What are the key properties of (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one?
(2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one has a molecular weight of 348.53 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 124721262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).