(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C16H22N2O2 — CID 69361159

IUPAC(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/N1CCC[C@H]1CN1CCCC1)c1ccco1
InChIInChI=1S/C16H22N2O2/c19-15(16-6-4-12-20-16)7-11-18-10-3-5-14(18)13-17-8-1-2-9-17/h4,6-7,11-12,14H,1-3,5,8-10,13H2/b11-7+/t14-/m0/s1
InChIKeyWXHTVTJZOHRHMH-OIOXUXFSSA-N
MW274.36 g/mol
LogP2.54
Rot. Bonds5

About (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 69361159) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID69361159
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/N1CCC[C@H]1CN1CCCC1)c1ccco1
InChIInChI=1S/C16H22N2O2/c19-15(16-6-4-12-20-16)7-11-18-10-3-5-14(18)13-17-8-1-2-9-17/h4,6-7,11-12,14H,1-3,5,8-10,13H2/b11-7+/t14-/m0/s1
InChIKeyWXHTVTJZOHRHMH-OIOXUXFSSA-N
XLogP2.54
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91026256
1-(3-bromophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91458806
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91209753
3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 91421591
1-(2,4-dimethoxyphenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91592886
N-[1-(furan-2-yl)ethyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 86892938
furan-2-yl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348367
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]furan-2-carboxamide
CID 94017739
[2-(bromomethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 74554943
1-(furan-2-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 170859218
2-(1-methylpyrrolidin-2-yl)ethyl furan-2-carboxylate
CID 23738695

Frequently Asked Questions

What is the IUPAC name of (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 69361159) is (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/N1CCC[C@H]1CN1CCCC1)c1ccco1.
What is the InChIKey of (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WXHTVTJZOHRHMH-OIOXUXFSSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15(16-6-4-12-20-16)7-11-18-10-3-5-14(18)13-17-8-1-2-9-17/h4,6-7,11-12,14H,1-3,5,8-10,13H2/b11-7+/t14-/m0/s1.
What are the key properties of (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(furan-2-yl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69361159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).