1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone

C17H24N2O4 — CID 124887037

IUPAC1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@H](C)O[C@]3(CCCOC3)C2)n(C)c1
InChIInChI=1S/C17H24N2O4/c1-12-8-19(10-17(23-12)5-4-6-22-11-17)16(21)15-7-14(13(2)20)9-18(15)3/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyDJOYUIZDHOOLBO-YVEFUNNKSA-N
MW320.39 g/mol
LogP1.64
Rot. Bonds2

About 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone (PubChem CID 124887037) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone
PubChem CID124887037
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2C[C@H](C)O[C@]3(CCCOC3)C2)n(C)c1
InChIInChI=1S/C17H24N2O4/c1-12-8-19(10-17(23-12)5-4-6-22-11-17)16(21)15-7-14(13(2)20)9-18(15)3/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-,17+/m0/s1
InChIKeyDJOYUIZDHOOLBO-YVEFUNNKSA-N
XLogP1.64
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone (CID 124887037) is 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2C[C@H](C)O[C@]3(CCCOC3)C2)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone?
The InChIKey is DJOYUIZDHOOLBO-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-8-19(10-17(23-12)5-4-6-22-11-17)16(21)15-7-14(13(2)20)9-18(15)3/h7,9,12H,4-6,8,10-11H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 124887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).