1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid

C13H15NO4 — CID 76986393

IUPAC1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H15NO4/c1-13(12(16)17)6-7-14(9-13)11(15)5-4-10-3-2-8-18-10/h2-5,8H,6-7,9H2,1H3,(H,16,17)
InChIKeyPFMUCIPBHYHRQZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.62
Rot. Bonds3

About 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 76986393) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID76986393
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H15NO4/c1-13(12(16)17)6-7-14(9-13)11(15)5-4-10-3-2-8-18-10/h2-5,8H,6-7,9H2,1H3,(H,16,17)
InChIKeyPFMUCIPBHYHRQZ-UHFFFAOYSA-N
XLogP1.62
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.62
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

(E)-3-(furan-2-yl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 113282924
(3R)-1-(furan-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020168
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(3R)-3-methyl-1-[(Z)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 129407787
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-1-(2,8-diazaspiro[5.5]undecan-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 102849618
1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76983023
3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104016
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 43521483
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 76986393) is 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C=Cc2ccco2)C1.
What is the InChIKey of 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PFMUCIPBHYHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(12(16)17)6-7-14(9-13)11(15)5-4-10-3-2-8-18-10/h2-5,8H,6-7,9H2,1H3,(H,16,17).
What are the key properties of 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76986393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).