methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate

C13H15NO4 — CID 78968036

IUPACmethyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H15NO4/c1-17-13(16)10-6-7-14(9-10)12(15)5-4-11-3-2-8-18-11/h2-5,8,10H,6-7,9H2,1H3
InChIKeyPMVAJCUYVSDCCT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.31
Rot. Bonds3

About methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate

methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate (PubChem CID 78968036) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
PubChem CID78968036
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H15NO4/c1-17-13(16)10-6-7-14(9-10)12(15)5-4-11-3-2-8-18-11/h2-5,8,10H,6-7,9H2,1H3
InChIKeyPMVAJCUYVSDCCT-UHFFFAOYSA-N
XLogP1.31
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.31
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-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
methyl 1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968114
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
(E)-3-(furan-2-yl)-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 91627002
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
4-[1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628516

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate (CID 78968036) is methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)C=Cc2ccco2)C1.
What is the InChIKey of methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
The InChIKey is PMVAJCUYVSDCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-13(16)10-6-7-14(9-10)12(15)5-4-11-3-2-8-18-11/h2-5,8,10H,6-7,9H2,1H3.
What are the key properties of methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate?
methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 78968036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).