3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

C17H24N2O2 — CID 76986850

IUPAC3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCCN(CC)C1CCN(c2ccccc2C=CC(=O)O)C1
InChIInChI=1S/C17H24N2O2/c1-3-18(4-2)15-11-12-19(13-15)16-8-6-5-7-14(16)9-10-17(20)21/h5-10,15H,3-4,11-13H2,1-2H3,(H,20,21)
InChIKeyZWFNSKFTJJGPIQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 76986850) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID76986850
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCCN(CC)C1CCN(c2ccccc2C=CC(=O)O)C1
InChIInChI=1S/C17H24N2O2/c1-3-18(4-2)15-11-12-19(13-15)16-8-6-5-7-14(16)9-10-17(20)21/h5-10,15H,3-4,11-13H2,1-2H3,(H,20,21)
InChIKeyZWFNSKFTJJGPIQ-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.70
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-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]propan-1-one
CID 115994623
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 115546052
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943190
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 115546054
CID 68831634
CID 68831634
1-(2-amino-3-fluorophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168224
N,N-diethyl-1-[2-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-amine
CID 63170650
4-[3-(diethylamino)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carboxylic acid
CID 81037184
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 77048336

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (CID 76986850) is 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is CCN(CC)C1CCN(c2ccccc2C=CC(=O)O)C1.
What is the InChIKey of 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is ZWFNSKFTJJGPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-18(4-2)15-11-12-19(13-15)16-8-6-5-7-14(16)9-10-17(20)21/h5-10,15H,3-4,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76986850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).