1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C16H17NO2 — CID 166100960

IUPAC1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1ccc(COC2CCN(C(=O)C=C)C2)cc1
InChIInChI=1S/C16H17NO2/c1-3-13-5-7-14(8-6-13)12-19-15-9-10-17(11-15)16(18)4-2/h1,4-8,15H,2,9-12H2
InChIKeyWZNQONXWNBCVJD-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.97
Rot. Bonds4

About 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100960) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100960
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1ccc(COC2CCN(C(=O)C=C)C2)cc1
InChIInChI=1S/C16H17NO2/c1-3-13-5-7-14(8-6-13)12-19-15-9-10-17(11-15)16(18)4-2/h1,4-8,15H,2,9-12H2
InChIKeyWZNQONXWNBCVJD-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172889159
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100977
[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate
CID 88556649
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101058
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
N'-[2-(4-chlorophenyl)acetyl]-1-prop-2-enoylpyrrolidine-3-carbohydrazide
CID 166420916
ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
CID 166100781
1-[3-(1-adamantylmethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166100999
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
cyclopentyl-[3-[(4-fluorophenyl)methoxy]piperidin-1-yl]methanone
CID 46153645
(3S)-N-(2-methylpropyl)-3-phenylmethoxypyrrolidine-1-carboxamide
CID 164638463
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100960) is 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1ccc(COC2CCN(C(=O)C=C)C2)cc1.
What is the InChIKey of 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WZNQONXWNBCVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-13-5-7-14(8-6-13)12-19-15-9-10-17(11-15)16(18)4-2/h1,4-8,15H,2,9-12H2.
What are the key properties of 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 255.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).