9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C19H30N2O3 — CID 72891706

IUPAC9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)=CC(=O)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C19H30N2O3/c1-15(2)12-18(23)20-9-7-19(8-10-20)6-5-17(22)21(14-19)13-16-4-3-11-24-16/h12,16H,3-11,13-14H2,1-2H3
InChIKeyQURRLAVLOHNQNA-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.36
Rot. Bonds3

About 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72891706) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72891706
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)=CC(=O)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C19H30N2O3/c1-15(2)12-18(23)20-9-7-19(8-10-20)6-5-17(22)21(14-19)13-16-4-3-11-24-16/h12,16H,3-11,13-14H2,1-2H3
InChIKeyQURRLAVLOHNQNA-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962
9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128034
9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97156420
9-(4-methyl-1H-pyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139222
9-(2-hydroxy-4-methylbenzoyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97120358
1-[2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]pyrimidine-2,4-dione
CID 72853609

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72891706) is 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)=CC(=O)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1.
What is the InChIKey of 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QURRLAVLOHNQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-15(2)12-18(23)20-9-7-19(8-10-20)6-5-17(22)21(14-19)13-16-4-3-11-24-16/h12,16H,3-11,13-14H2,1-2H3.
What are the key properties of 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 334.46 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72891706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).