(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one

C15H19NO — CID 11817063

IUPAC(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCCN1C(C)c1ccccc1
InChIInChI=1S/C15H19NO/c1-12(17)11-15-9-6-10-16(15)13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3/b15-11+
InChIKeyIBWMPRNNOLSIHL-RVDMUPIBSA-N
MW229.32 g/mol
LogP3.32
Rot. Bonds3

About (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one

(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one (PubChem CID 11817063) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
PubChem CID11817063
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCCN1C(C)c1ccccc1
InChIInChI=1S/C15H19NO/c1-12(17)11-15-9-6-10-16(15)13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3/b15-11+
InChIKeyIBWMPRNNOLSIHL-RVDMUPIBSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.32
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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Related Compounds

ethyl (E,4S,5S,8E)-4-hydroxy-5-methyl-7-oxo-8-[1-(1-phenylethyl)pyrrolidin-2-ylidene]oct-2-enoate
CID 71559704
5-methyl-1-(1-phenylethyl)-2,3-dihydropyrrole-4-carboxylic acid
CID 118980957
dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate
CID 10568492
ethyl (2E)-2-phenyl-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]acetate
CID 10592914
[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium
CID 10738008
(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one
CID 11380242
methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate
CID 11659106
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890
methyl (2Z)-3-phenyl-2-[1-[(1S)-1-phenylethyl]piperidin-2-ylidene]propanoate
CID 11624457
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
2-methyl-1-(1-phenylethyl)-4,5-dihydroimidazole
CID 70489579
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one?
The IUPAC name of (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one (CID 11817063) is (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one.
What is the SMILES notation for (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one?
The canonical SMILES for (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one is CC(=O)/C=C1\CCCN1C(C)c1ccccc1.
What is the InChIKey of (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one?
The InChIKey is IBWMPRNNOLSIHL-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H19NO/c1-12(17)11-15-9-6-10-16(15)13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3/b15-11+.
What are the key properties of (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one?
(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one has a molecular weight of 229.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one is sourced from PubChem (CID 11817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).