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

C12H16N2O2 — CID 81469240

IUPAC(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCNC1CCN(C(=O)/C=C/c2ccco2)C1
InChIInChI=1S/C12H16N2O2/c1-13-10-6-7-14(9-10)12(15)5-4-11-3-2-8-16-11/h2-5,8,10,13H,6-7,9H2,1H3/b5-4+
InChIKeyYYSVQRZBWRCUTB-SNAWJCMRSA-N
MW220.27 g/mol
LogP1.11
Rot. Bonds3

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

(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 81469240) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID81469240
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCNC1CCN(C(=O)/C=C/c2ccco2)C1
InChIInChI=1S/C12H16N2O2/c1-13-10-6-7-14(9-10)12(15)5-4-11-3-2-8-16-11/h2-5,8,10,13H,6-7,9H2,1H3/b5-4+
InChIKeyYYSVQRZBWRCUTB-SNAWJCMRSA-N
XLogP1.11
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968036
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-3-(furan-2-yl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 113282924
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
(E)-3-(furan-2-yl)-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 91627002
3-[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 3860372

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one (CID 81469240) is (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one is CNC1CCN(C(=O)/C=C/c2ccco2)C1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YYSVQRZBWRCUTB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-10-6-7-14(9-10)12(15)5-4-11-3-2-8-16-11/h2-5,8,10,13H,6-7,9H2,1H3/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 81469240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).