1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H16BrNO3S — CID 83075807

IUPAC1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H16BrNO3S/c1-2-14(13(18)19)8-3-9-16(14)12(17)7-5-10-4-6-11(15)20-10/h4-7H,2-3,8-9H2,1H3,(H,18,19)/b7-5+
InChIKeyVNMPWGNTNBNCDW-FNORWQNLSA-N
MW358.26 g/mol
LogP3.38
Rot. Bonds4

About 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83075807) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83075807
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H16BrNO3S/c1-2-14(13(18)19)8-3-9-16(14)12(17)7-5-10-4-6-11(15)20-10/h4-7H,2-3,8-9H2,1H3,(H,18,19)/b7-5+
InChIKeyVNMPWGNTNBNCDW-FNORWQNLSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.38
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 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83075807) is 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is VNMPWGNTNBNCDW-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-2-14(13(18)19)8-3-9-16(14)12(17)7-5-10-4-6-11(15)20-10/h4-7H,2-3,8-9H2,1H3,(H,18,19)/b7-5+.
What are the key properties of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).