1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone

C9H17NO — CID 70335124

IUPAC1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(C)(C)[C@H](C)N1
InChIInChI=1S/C9H17NO/c1-6(11)8-5-9(3,4)7(2)10-8/h7-8,10H,5H2,1-4H3/t7-,8-/m0/s1
InChIKeySUROOYJCALNOQF-YUMQZZPRSA-N
MW155.24 g/mol
LogP1.35
Rot. Bonds1

About 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone

1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone (PubChem CID 70335124) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone
PubChem CID70335124
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(C)(C)[C@H](C)N1
InChIInChI=1S/C9H17NO/c1-6(11)8-5-9(3,4)7(2)10-8/h7-8,10H,5H2,1-4H3/t7-,8-/m0/s1
InChIKeySUROOYJCALNOQF-YUMQZZPRSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone (CID 70335124) is 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(C)(C)[C@H](C)N1.
What is the InChIKey of 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone?
The InChIKey is SUROOYJCALNOQF-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO/c1-6(11)8-5-9(3,4)7(2)10-8/h7-8,10H,5H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone?
1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone has a molecular weight of 155.24 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4,4,5-trimethylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 70335124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).