3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one

C17H30N2O2 — CID 131693794

IUPAC3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC2(CCC(CN3CCCC3)CO2)C1
InChIInChI=1S/C17H30N2O2/c1-14(2)9-16(20)19-12-17(13-19)6-5-15(11-21-17)10-18-7-3-4-8-18/h14-15H,3-13H2,1-2H3
InChIKeyDANNPFINKREGPW-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one

3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one (PubChem CID 131693794) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
PubChem CID131693794
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC2(CCC(CN3CCCC3)CO2)C1
InChIInChI=1S/C17H30N2O2/c1-14(2)9-16(20)19-12-17(13-19)6-5-15(11-21-17)10-18-7-3-4-8-18/h14-15H,3-13H2,1-2H3
InChIKeyDANNPFINKREGPW-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3-methylbutanoyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one
CID 131693400
3-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110284682
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
3-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carbonyl]benzonitrile
CID 131692689
(7R)-2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124805168
2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826351
(4-chlorophenyl)-[(7S)-7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124800891
2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852672
N-(2-methoxyethyl)-8-methyl-2-(3-methylbutanoyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131693226
1-[(6S)-8-[[(3S)-oxolan-3-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 124522552
3-methyl-1-[3-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 82023385
1-[[2-(1-fluorocyclopropanecarbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one
CID 131693247

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one (CID 131693794) is 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one is CC(C)CC(=O)N1CC2(CCC(CN3CCCC3)CO2)C1.
What is the InChIKey of 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one?
The InChIKey is DANNPFINKREGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-14(2)9-16(20)19-12-17(13-19)6-5-15(11-21-17)10-18-7-3-4-8-18/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one?
3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one has a molecular weight of 294.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one is sourced from PubChem (CID 131693794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).