5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one

C20H31N3O4 — CID 70784420

IUPAC5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)CCc3cc(=O)[nH]o3)C2)CCC1=O
InChIInChI=1S/C20H31N3O4/c1-15(2)7-11-23-14-20(9-6-19(23)26)8-3-10-22(13-20)18(25)5-4-16-12-17(24)21-27-16/h12,15H,3-11,13-14H2,1-2H3,(H,21,24)
InChIKeySFIIJMQFDVLFSB-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.18
Rot. Bonds6

About 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one

5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one (PubChem CID 70784420) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one
PubChem CID70784420
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)CCc3cc(=O)[nH]o3)C2)CCC1=O
InChIInChI=1S/C20H31N3O4/c1-15(2)7-11-23-14-20(9-6-19(23)26)8-3-10-22(13-20)18(25)5-4-16-12-17(24)21-27-16/h12,15H,3-11,13-14H2,1-2H3,(H,21,24)
InChIKeySFIIJMQFDVLFSB-UHFFFAOYSA-N
XLogP2.18
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72933840
methyl 2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 72863193
(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97278959
(6R)-8-[2-(N-methylanilino)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97286005
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
8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70720356
8-(4,6-dimethylpyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712179
8-(1-acetylpiperidine-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874000
8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70775506
2-[(6S)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122740
2-[(6R)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122741

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one (CID 70784420) is 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one is CC(C)CCN1CC2(CCCN(C(=O)CCc3cc(=O)[nH]o3)C2)CCC1=O.
What is the InChIKey of 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The InChIKey is SFIIJMQFDVLFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-15(2)7-11-23-14-20(9-6-19(23)26)8-3-10-22(13-20)18(25)5-4-16-12-17(24)21-27-16/h12,15H,3-11,13-14H2,1-2H3,(H,21,24).
What are the key properties of 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one?
5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one has a molecular weight of 377.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one is sourced from PubChem (CID 70784420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).