4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C15H16BrNO3 — CID 173143097

IUPAC4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2C=CBr)cc1
InChIInChI=1S/C15H16BrNO3/c16-9-7-13-5-6-14(18)17(13)10-8-11-1-3-12(4-2-11)15(19)20/h1-4,7,9,13H,5-6,8,10H2,(H,19,20)/t13-/m1/s1
InChIKeyCSVBIQSVJFAJKR-CYBMUJFWSA-N
MW338.20 g/mol
LogP2.83
Rot. Bonds5

About 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 173143097) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID173143097
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2C=CBr)cc1
InChIInChI=1S/C15H16BrNO3/c16-9-7-13-5-6-14(18)17(13)10-8-11-1-3-12(4-2-11)15(19)20/h1-4,7,9,13H,5-6,8,10H2,(H,19,20)/t13-/m1/s1
InChIKeyCSVBIQSVJFAJKR-CYBMUJFWSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[(2R)-2-[(Z)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(2R)-2-[(E)-3-cyclohexylideneprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 162202770
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
4-[2-[(2R)-2-(4,5-dimethylhexa-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91445641
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
CID 59752145
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[2-[(1Z,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 88709641
4-[2-[2-(3-methylocta-1,3-dienyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91128751
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 173143097) is 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2C=CBr)cc1.
What is the InChIKey of 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is CSVBIQSVJFAJKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-9-7-13-5-6-14(18)17(13)10-8-11-1-3-12(4-2-11)15(19)20/h1-4,7,9,13H,5-6,8,10H2,(H,19,20)/t13-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 338.20 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 173143097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).