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

C12H21NO — CID 134421532

IUPAC1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESC=C[C@@H]1CC[C@@H](C)N1C(=O)CC(C)C
InChIInChI=1S/C12H21NO/c1-5-11-7-6-10(4)13(11)12(14)8-9(2)3/h5,9-11H,1,6-8H2,2-4H3/t10-,11-/m1/s1
InChIKeyMOMWCQULXLPVAW-GHMZBOCLSA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds3

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

1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 134421532) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID134421532
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESC=C[C@@H]1CC[C@@H](C)N1C(=O)CC(C)C
InChIInChI=1S/C12H21NO/c1-5-11-7-6-10(4)13(11)12(14)8-9(2)3/h5,9-11H,1,6-8H2,2-4H3/t10-,11-/m1/s1
InChIKeyMOMWCQULXLPVAW-GHMZBOCLSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
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,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 134421532) is 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one is C=C[C@@H]1CC[C@@H](C)N1C(=O)CC(C)C.
What is the InChIKey of 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is MOMWCQULXLPVAW-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-11-7-6-10(4)13(11)12(14)8-9(2)3/h5,9-11H,1,6-8H2,2-4H3/t10-,11-/m1/s1.
What are the key properties of 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134421532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).