9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C17H25N3O3 — CID 56895204

IUPAC9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(C(=O)c3ccn(C(C)(C)C)c3)C2)OC1=O
InChIInChI=1S/C17H25N3O3/c1-16(2,3)20-9-6-13(10-20)14(21)19-8-5-7-17(12-19)11-18(4)15(22)23-17/h6,9-10H,5,7-8,11-12H2,1-4H3
InChIKeyOZHHTAYVSIXPTO-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.30
Rot. Bonds1

About 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56895204) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID56895204
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(C(=O)c3ccn(C(C)(C)C)c3)C2)OC1=O
InChIInChI=1S/C17H25N3O3/c1-16(2,3)20-9-6-13(10-20)14(21)19-8-5-7-17(12-19)11-18(4)15(22)23-17/h6,9-10H,5,7-8,11-12H2,1-4H3
InChIKeyOZHHTAYVSIXPTO-UHFFFAOYSA-N
XLogP2.30
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56895204) is 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1CC2(CCCN(C(=O)c3ccn(C(C)(C)C)c3)C2)OC1=O.
What is the InChIKey of 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is OZHHTAYVSIXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-16(2,3)20-9-6-13(10-20)14(21)19-8-5-7-17(12-19)11-18(4)15(22)23-17/h6,9-10H,5,7-8,11-12H2,1-4H3.
What are the key properties of 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 319.41 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56895204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).