2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one

C18H23NO2 — CID 163265026

IUPAC2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one
SMILESC=C(CC1CCN(C(=O)C(C)C)C1)C(=O)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-13(2)18(21)19-10-9-15(12-19)11-14(3)17(20)16-7-5-4-6-8-16/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyGDWJUQVXNSAFDS-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.32
Rot. Bonds5

About 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one

2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one (PubChem CID 163265026) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one
PubChem CID163265026
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one
SMILESC=C(CC1CCN(C(=O)C(C)C)C1)C(=O)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-13(2)18(21)19-10-9-15(12-19)11-14(3)17(20)16-7-5-4-6-8-16/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyGDWJUQVXNSAFDS-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
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

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1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 62372521
1-[3-(ethylaminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 144853356
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
2-[1-(2-cyclopropylpropanoyl)pyrrolidin-3-yl]acetic acid
CID 83147525
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
2-chloro-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 64569488

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one (CID 163265026) is 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one is C=C(CC1CCN(C(=O)C(C)C)C1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one?
The InChIKey is GDWJUQVXNSAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13(2)18(21)19-10-9-15(12-19)11-14(3)17(20)16-7-5-4-6-8-16/h4-8,13,15H,3,9-12H2,1-2H3.
What are the key properties of 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one?
2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]methyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 163265026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).