(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one

C15H19NO — CID 102021151

IUPAC(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one
SMILESCN1CCC[C@@H]1CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO/c1-16-11-5-8-14(16)12-15(17)10-9-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3/b10-9+/t14-/m1/s1
InChIKeyCQBUTECROSOOEZ-ATWMFIQVSA-N
MW229.32 g/mol
LogP2.75
Rot. Bonds4

About (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one

(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one (PubChem CID 102021151) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one
PubChem CID102021151
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one
SMILESCN1CCC[C@@H]1CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO/c1-16-11-5-8-14(16)12-15(17)10-9-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3/b10-9+/t14-/m1/s1
InChIKeyCQBUTECROSOOEZ-ATWMFIQVSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one (CID 102021151) is (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one is CN1CCC[C@@H]1CC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one?
The InChIKey is CQBUTECROSOOEZ-ATWMFIQVSA-N. The full InChI is InChI=1S/C15H19NO/c1-16-11-5-8-14(16)12-15(17)10-9-13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3/b10-9+/t14-/m1/s1.
What are the key properties of (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one?
(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one has a molecular weight of 229.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 102021151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).