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

C12H13NO4 — CID 63007276

IUPAC1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccco2)C1
InChIInChI=1S/C12H13NO4/c14-11(4-3-10-2-1-7-17-10)13-6-5-9(8-13)12(15)16/h1-4,7,9H,5-6,8H2,(H,15,16)/b4-3+
InChIKeyMAGPYUACZDQKBA-ONEGZZNKSA-N
MW235.24 g/mol
LogP1.23
Rot. Bonds3

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

1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63007276) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID63007276
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccco2)C1
InChIInChI=1S/C12H13NO4/c14-11(4-3-10-2-1-7-17-10)13-6-5-9(8-13)12(15)16/h1-4,7,9H,5-6,8H2,(H,15,16)/b4-3+
InChIKeyMAGPYUACZDQKBA-ONEGZZNKSA-N
XLogP1.23
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.23
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
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(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
(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
1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985371
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 63007276) is 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2ccco2)C1.
What is the InChIKey of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MAGPYUACZDQKBA-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(4-3-10-2-1-7-17-10)13-6-5-9(8-13)12(15)16/h1-4,7,9H,5-6,8H2,(H,15,16)/b4-3+.
What are the key properties of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63007276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).