1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C20H33N3O3 — CID 72933840

IUPAC1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCC(C)CCN1CC2(CCCN(C(=O)C(=O)N3CCCC3)C2)CCC1=O
InChIInChI=1S/C20H33N3O3/c1-16(2)7-13-22-14-20(9-6-17(22)24)8-5-12-23(15-20)19(26)18(25)21-10-3-4-11-21/h16H,3-15H2,1-2H3
InChIKeyJBORHMSVXLTIPV-UHFFFAOYSA-N
MW363.50 g/mol
LogP1.89
Rot. Bonds3

About 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 72933840) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID72933840
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCC(C)CCN1CC2(CCCN(C(=O)C(=O)N3CCCC3)C2)CCC1=O
InChIInChI=1S/C20H33N3O3/c1-16(2)7-13-22-14-20(9-6-17(22)24)8-5-12-23(15-20)19(26)18(25)21-10-3-4-11-21/h16H,3-15H2,1-2H3
InChIKeyJBORHMSVXLTIPV-UHFFFAOYSA-N
XLogP1.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 72863193
8-(1-acetylpiperidine-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874000
(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97278959
8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70720356
2-[(6R)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122741
2-[(6S)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122740
8-(4,6-dimethylpyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712179
(6R)-8-[2-(N-methylanilino)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97286005
8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70775506
2-(3-methylbutyl)-8-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712494
8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746303
8-[2-(2-ethylimidazol-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70745324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 72933840) is 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione is CC(C)CCN1CC2(CCCN(C(=O)C(=O)N3CCCC3)C2)CCC1=O.
What is the InChIKey of 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is JBORHMSVXLTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-16(2)7-13-22-14-20(9-6-17(22)24)8-5-12-23(15-20)19(26)18(25)21-10-3-4-11-21/h16H,3-15H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 363.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 72933840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).