1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid

C19H21NO4 — CID 126771759

IUPAC1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCCc1oc2ccccc2c1C=CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H21NO4/c1-2-16-15(14-5-3-4-6-17(14)24-16)7-8-18(21)20-11-9-13(10-12-20)19(22)23/h3-8,13H,2,9-12H2,1H3,(H,22,23)
InChIKeyGHCIRUWKZSZJJI-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.33
Rot. Bonds4

About 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 126771759) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID126771759
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCCc1oc2ccccc2c1C=CC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H21NO4/c1-2-16-15(14-5-3-4-6-17(14)24-16)7-8-18(21)20-11-9-13(10-12-20)19(22)23/h3-8,13H,2,9-12H2,1H3,(H,22,23)
InChIKeyGHCIRUWKZSZJJI-UHFFFAOYSA-N
XLogP3.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.33
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

1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9082177
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 24652476
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 40714440
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560
N-ethyl-2-[4-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide
CID 55912690
N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674275
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 126771759) is 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid is CCc1oc2ccccc2c1C=CC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is GHCIRUWKZSZJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-16-15(14-5-3-4-6-17(14)24-16)7-8-18(21)20-11-9-13(10-12-20)19(22)23/h3-8,13H,2,9-12H2,1H3,(H,22,23).
What are the key properties of 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126771759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).