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

C17H24N2O2 — CID 81464930

IUPAC(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1N1CC(C)C(N(C)C)C1
InChIInChI=1S/C17H24N2O2/c1-12-9-14(6-8-17(20)21)5-7-15(12)19-10-13(2)16(11-19)18(3)4/h5-9,13,16H,10-11H2,1-4H3,(H,20,21)/b8-6+
InChIKeyDFLSNBXXHZMNAE-SOFGYWHQSA-N
MW288.39 g/mol
LogP2.48
Rot. Bonds4

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

(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 81464930) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
PubChem CID81464930
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1N1CC(C)C(N(C)C)C1
InChIInChI=1S/C17H24N2O2/c1-12-9-14(6-8-17(20)21)5-7-15(12)19-10-13(2)16(11-19)18(3)4/h5-9,13,16H,10-11H2,1-4H3,(H,20,21)/b8-6+
InChIKeyDFLSNBXXHZMNAE-SOFGYWHQSA-N
XLogP2.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluorophenyl]prop-2-enoic acid
CID 81465063
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936160
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine
CID 81464802
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,6-dimethylpyridine-3-carboxylic acid
CID 81464871

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid (CID 81464930) is (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1N1CC(C)C(N(C)C)C1.
What is the InChIKey of (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is DFLSNBXXHZMNAE-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-9-14(6-8-17(20)21)5-7-15(12)19-10-13(2)16(11-19)18(3)4/h5-9,13,16H,10-11H2,1-4H3,(H,20,21)/b8-6+.
What are the key properties of (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81464930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).