ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one

C12H25NO — CID 167481769

IUPACethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one
SMILESCC.CCC(=O)N1CC(C)C(C)(C)C1
InChIInChI=1S/C10H19NO.C2H6/c1-5-9(12)11-6-8(2)10(3,4)7-11;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeySEWAMPXECKGFQA-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.93
Rot. Bonds1

About ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one

ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one (PubChem CID 167481769) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Nameethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one
PubChem CID167481769
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one
SMILESCC.CCC(=O)N1CC(C)C(C)(C)C1
InChIInChI=1S/C10H19NO.C2H6/c1-5-9(12)11-6-8(2)10(3,4)7-11;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeySEWAMPXECKGFQA-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 ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one (CID 167481769) is ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one is CC.CCC(=O)N1CC(C)C(C)(C)C1.
What is the InChIKey of ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one?
The InChIKey is SEWAMPXECKGFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C2H6/c1-5-9(12)11-6-8(2)10(3,4)7-11;1-2/h8H,5-7H2,1-4H3;1-2H3.
What are the key properties of ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one?
ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one 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 ethane;1-(3,3,4-trimethylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 167481769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).