1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one

C11H18N2O — CID 172577266

IUPAC1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)C)[C@H]1C=C
InChIInChI=1S/C11H18N2O/c1-5-9-10(12(3)4)7-8-13(9)11(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m1/s1
InChIKeyJTZNWROFTUGWGE-NXEZZACHSA-N
MW194.28 g/mol
LogP0.89
Rot. Bonds3

About 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577266) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172577266
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)C)[C@H]1C=C
InChIInChI=1S/C11H18N2O/c1-5-9-10(12(3)4)7-8-13(9)11(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m1/s1
InChIKeyJTZNWROFTUGWGE-NXEZZACHSA-N
XLogP0.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one (CID 172577266) is 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N(C)C)[C@H]1C=C.
What is the InChIKey of 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JTZNWROFTUGWGE-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-9-10(12(3)4)7-8-13(9)11(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).