(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid

C16H21FN2O2 — CID 81465063

IUPAC(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid
SMILESCC1CN(c2ccc(F)cc2/C=C/C(=O)O)CC1N(C)C
InChIInChI=1S/C16H21FN2O2/c1-11-9-19(10-15(11)18(2)3)14-6-5-13(17)8-12(14)4-7-16(20)21/h4-8,11,15H,9-10H2,1-3H3,(H,20,21)/b7-4+
InChIKeyQHIZVVRGVJWISI-QPJJXVBHSA-N
MW292.35 g/mol
LogP2.31
Rot. Bonds4

About (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 81465063) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID81465063
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid
SMILESCC1CN(c2ccc(F)cc2/C=C/C(=O)O)CC1N(C)C
InChIInChI=1S/C16H21FN2O2/c1-11-9-19(10-15(11)18(2)3)14-6-5-13(17)8-12(14)4-7-16(20)21/h4-8,11,15H,9-10H2,1-3H3,(H,20,21)/b7-4+
InChIKeyQHIZVVRGVJWISI-QPJJXVBHSA-N
XLogP2.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.31
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-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
CID 104959525
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
1-[2-(1-aminoethyl)-4-fluorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464769
3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102
(E)-3-[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 43584816
1-[2-(2-aminopropyl)-4-fluorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81469750
(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
CID 43313206
1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 112751838
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid (CID 81465063) is (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid is CC1CN(c2ccc(F)cc2/C=C/C(=O)O)CC1N(C)C.
What is the InChIKey of (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is QHIZVVRGVJWISI-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11-9-19(10-15(11)18(2)3)14-6-5-13(17)8-12(14)4-7-16(20)21/h4-8,11,15H,9-10H2,1-3H3,(H,20,21)/b7-4+.
What are the key properties of (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 81465063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).