3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one

C14H25NO3 — CID 70966601

IUPAC3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one
SMILESCC(=O)COC1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C14H25NO3/c1-11(16)10-18-12-5-7-15(8-6-12)13(17)9-14(2,3)4/h12H,5-10H2,1-4H3
InChIKeyJOOAPWHWVAFXRL-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.02
Rot. Bonds4

About 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one (PubChem CID 70966601) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one
PubChem CID70966601
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one
SMILESCC(=O)COC1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C14H25NO3/c1-11(16)10-18-12-5-7-15(8-6-12)13(17)9-14(2,3)4/h12H,5-10H2,1-4H3
InChIKeyJOOAPWHWVAFXRL-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-[(3R)-1-methylpyrrolidin-3-yl]oxypropan-2-one
CID 162750810
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
phenyl 4-(2-oxopropoxy)piperidine-1-carboxylate
CID 89146038
tert-butyl 4-(2-methylprop-2-enoxy)piperidine-1-carboxylate
CID 129278353
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
1-(3-methoxyazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 118084446
1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one (CID 70966601) is 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one is CC(=O)COC1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one?
The InChIKey is JOOAPWHWVAFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(16)10-18-12-5-7-15(8-6-12)13(17)9-14(2,3)4/h12H,5-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one has a molecular weight of 255.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2-oxopropoxy)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70966601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).