2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C14H14BrNO3S — CID 154871669

IUPAC2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)N1C(=O)/C=C/c1sccc1Br
InChIInChI=1S/C14H14BrNO3S/c15-10-5-6-20-11(10)3-4-12(17)16-9-2-1-8(7-9)13(16)14(18)19/h3-6,8-9,13H,1-2,7H2,(H,18,19)/b4-3+
InChIKeyPGZAJYBNSLKUFU-ONEGZZNKSA-N
MW356.24 g/mol
LogP2.99
Rot. Bonds3

About 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 154871669) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID154871669
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)N1C(=O)/C=C/c1sccc1Br
InChIInChI=1S/C14H14BrNO3S/c15-10-5-6-20-11(10)3-4-12(17)16-9-2-1-8(7-9)13(16)14(18)19/h3-6,8-9,13H,1-2,7H2,(H,18,19)/b4-3+
InChIKeyPGZAJYBNSLKUFU-ONEGZZNKSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 154871669) is 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is O=C(O)C1C2CCC(C2)N1C(=O)/C=C/c1sccc1Br.
What is the InChIKey of 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is PGZAJYBNSLKUFU-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c15-10-5-6-20-11(10)3-4-12(17)16-9-2-1-8(7-9)13(16)14(18)19/h3-6,8-9,13H,1-2,7H2,(H,18,19)/b4-3+.
What are the key properties of 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 356.24 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-bromothiophen-2-yl)prop-2-enoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 154871669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).