1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one

C12H21NO2 — CID 163671288

IUPAC1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C(C)C(C)(C)C[C@H]1C(C)=O
InChIInChI=1S/C12H21NO2/c1-6-11(15)13-9(3)12(4,5)7-10(13)8(2)14/h9-10H,6-7H2,1-5H3/t9?,10-/m0/s1
InChIKeyJCTNVUKDNNWNDG-AXDSSHIGSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds2

About 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one

1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one (PubChem CID 163671288) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one
PubChem CID163671288
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C(C)C(C)(C)C[C@H]1C(C)=O
InChIInChI=1S/C12H21NO2/c1-6-11(15)13-9(3)12(4,5)7-10(13)8(2)14/h9-10H,6-7H2,1-5H3/t9?,10-/m0/s1
InChIKeyJCTNVUKDNNWNDG-AXDSSHIGSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one (CID 163671288) is 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one is CCC(=O)N1C(C)C(C)(C)C[C@H]1C(C)=O.
What is the InChIKey of 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is JCTNVUKDNNWNDG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-11(15)13-9(3)12(4,5)7-10(13)8(2)14/h9-10H,6-7H2,1-5H3/t9?,10-/m0/s1.
What are the key properties of 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one?
1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 211.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 163671288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).