5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one

C13H25NO — CID 58111744

IUPAC5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one
SMILESCC[C@@H]1C(C)[C@H](C)CN1CCCC(C)=O
InChIInChI=1S/C13H25NO/c1-5-13-12(4)10(2)9-14(13)8-6-7-11(3)15/h10,12-13H,5-9H2,1-4H3/t10-,12?,13-/m1/s1
InChIKeyJBTXLCFOCUMBLY-SJMSNRFBSA-N
MW211.35 g/mol
LogP2.72
Rot. Bonds5

About 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one

5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one (PubChem CID 58111744) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one
PubChem CID58111744
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one
SMILESCC[C@@H]1C(C)[C@H](C)CN1CCCC(C)=O
InChIInChI=1S/C13H25NO/c1-5-13-12(4)10(2)9-14(13)8-6-7-11(3)15/h10,12-13H,5-9H2,1-4H3/t10-,12?,13-/m1/s1
InChIKeyJBTXLCFOCUMBLY-SJMSNRFBSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one?
The IUPAC name of 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one (CID 58111744) is 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one.
What is the SMILES notation for 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one?
The canonical SMILES for 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one is CC[C@@H]1C(C)[C@H](C)CN1CCCC(C)=O.
What is the InChIKey of 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one?
The InChIKey is JBTXLCFOCUMBLY-SJMSNRFBSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-13-12(4)10(2)9-14(13)8-6-7-11(3)15/h10,12-13H,5-9H2,1-4H3/t10-,12?,13-/m1/s1.
What are the key properties of 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one?
5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one has a molecular weight of 211.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-ethyl-3,4-dimethylpyrrolidin-1-yl]pentan-2-one is sourced from PubChem (CID 58111744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).