(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

C15H18BrNO2 — CID 55162126

IUPAC(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1c1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H18BrNO2/c1-15(2)8-3-9-17(15)13-10-12(16)6-4-11(13)5-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)/b7-5+
InChIKeyMYWUBVLSVZDEKA-FNORWQNLSA-N
MW324.22 g/mol
LogP3.93
Rot. Bonds3

About (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 55162126) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID55162126
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1c1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H18BrNO2/c1-15(2)8-3-9-17(15)13-10-12(16)6-4-11(13)5-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)/b7-5+
InChIKeyMYWUBVLSVZDEKA-FNORWQNLSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine;(E)-but-2-enedioic acid
CID 23640916
6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid
CID 52942378
(E)-3-[5-fluoro-2-(2-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 54882370
(E)-3-[2-(2-ethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 54885551
(E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 60891412
3-[5-Fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 61225220
3-[4-Bromo-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 76912648
3-[4-Bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 76912670
3-[2-(2,2-Dimethylpyrrolidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76987306
3-[4-Bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 76999894
3-[4-Bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 76999895
3-[4-bromo-2-(4-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76999934

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 55162126) is (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is CC1(C)CCCN1c1cc(Br)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is MYWUBVLSVZDEKA-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-15(2)8-3-9-17(15)13-10-12(16)6-4-11(13)5-7-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 324.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 55162126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).