1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one

C13H23NO — CID 134571080

IUPAC1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESC=C[C@@H]1CC[C@H](CC)N1C(=O)CC(C)C
InChIInChI=1S/C13H23NO/c1-5-11-7-8-12(6-2)14(11)13(15)9-10(3)4/h5,10-12H,1,6-9H2,2-4H3/t11-,12+/m1/s1
InChIKeyKSVONRPCQUQKPS-NEPJUHHUSA-N
MW209.33 g/mol
LogP2.99
Rot. Bonds4

About 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one

1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 134571080) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID134571080
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESC=C[C@@H]1CC[C@H](CC)N1C(=O)CC(C)C
InChIInChI=1S/C13H23NO/c1-5-11-7-8-12(6-2)14(11)13(15)9-10(3)4/h5,10-12H,1,6-9H2,2-4H3/t11-,12+/m1/s1
InChIKeyKSVONRPCQUQKPS-NEPJUHHUSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 134571080) is 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one is C=C[C@@H]1CC[C@H](CC)N1C(=O)CC(C)C.
What is the InChIKey of 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is KSVONRPCQUQKPS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-11-7-8-12(6-2)14(11)13(15)9-10(3)4/h5,10-12H,1,6-9H2,2-4H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one?
1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-ethenyl-5-ethylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134571080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).