1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane

C12H25NO — CID 177053716

IUPAC1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane
SMILESCC.CC(C)C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C10H19NO.C2H6/c1-8(2)9(12)11-6-5-10(3,4)7-11;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeyOOBMGJNKBHBEBO-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.93
Rot. Bonds1

About 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane

1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane (PubChem CID 177053716) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane.

Molecular Properties

Compound Name1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane
PubChem CID177053716
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane
SMILESCC.CC(C)C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C10H19NO.C2H6/c1-8(2)9(12)11-6-5-10(3,4)7-11;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeyOOBMGJNKBHBEBO-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane?
The IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane (CID 177053716) is 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane.
What is the SMILES notation for 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane?
The canonical SMILES for 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane is CC.CC(C)C(=O)N1CCC(C)(C)C1.
What is the InChIKey of 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane?
The InChIKey is OOBMGJNKBHBEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C2H6/c1-8(2)9(12)11-6-5-10(3,4)7-11;1-2/h8H,5-7H2,1-4H3;1-2H3.
What are the key properties of 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane?
1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane has a molecular weight of 199.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane is sourced from PubChem (CID 177053716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).