(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid

C14H16BrNO2 — CID 23091070

IUPAC(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Br)ccc1N1CCCC1)C(=O)O
InChIInChI=1S/C14H16BrNO2/c1-10(14(17)18)8-11-9-12(15)4-5-13(11)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)/b10-8+
InChIKeyHCFHSJDJYRXTTN-CSKARUKUSA-N
MW310.19 g/mol
LogP3.54
Rot. Bonds3

About (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid

(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid (PubChem CID 23091070) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid
PubChem CID23091070
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Br)ccc1N1CCCC1)C(=O)O
InChIInChI=1S/C14H16BrNO2/c1-10(14(17)18)8-11-9-12(15)4-5-13(11)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)/b10-8+
InChIKeyHCFHSJDJYRXTTN-CSKARUKUSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid (CID 23091070) is (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid is C/C(=C\c1cc(Br)ccc1N1CCCC1)C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid?
The InChIKey is HCFHSJDJYRXTTN-CSKARUKUSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-10(14(17)18)8-11-9-12(15)4-5-13(11)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid?
(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid has a molecular weight of 310.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 23091070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).