1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one

C9H17NO — CID 89043897

IUPAC1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](C)CN1C
InChIInChI=1S/C9H17NO/c1-4-9(11)8-5-7(2)6-10(8)3/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeySLDASGMSJGSDGO-SFYZADRCSA-N
MW155.24 g/mol
LogP1.31
Rot. Bonds2

About 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one

1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one (PubChem CID 89043897) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one
PubChem CID89043897
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](C)CN1C
InChIInChI=1S/C9H17NO/c1-4-9(11)8-5-7(2)6-10(8)3/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeySLDASGMSJGSDGO-SFYZADRCSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one (CID 89043897) is 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one is CCC(=O)[C@@H]1C[C@@H](C)CN1C.
What is the InChIKey of 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one?
The InChIKey is SLDASGMSJGSDGO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-9(11)8-5-7(2)6-10(8)3/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one?
1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one has a molecular weight of 155.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 89043897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).