(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid

C15H16BrNO3 — CID 168683824

IUPAC(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESC=CC1CC(=O)N([C@@H](Cc2cccc(Br)c2)C(=O)O)C1
InChIInChI=1S/C15H16BrNO3/c1-2-10-8-14(18)17(9-10)13(15(19)20)7-11-4-3-5-12(16)6-11/h2-6,10,13H,1,7-9H2,(H,19,20)/t10?,13-/m0/s1
InChIKeyQFQRITABHWNHEE-HQVZTVAUSA-N
MW338.20 g/mol
LogP2.48
Rot. Bonds5

About (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid

(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168683824) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168683824
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESC=CC1CC(=O)N([C@@H](Cc2cccc(Br)c2)C(=O)O)C1
InChIInChI=1S/C15H16BrNO3/c1-2-10-8-14(18)17(9-10)13(15(19)20)7-11-4-3-5-12(16)6-11/h2-6,10,13H,1,7-9H2,(H,19,20)/t10?,13-/m0/s1
InChIKeyQFQRITABHWNHEE-HQVZTVAUSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168683478
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-pyridin-2-ylpropanoic acid
CID 168683828
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
(2S)-2-cyclopropyl-2-(4-ethenyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168683792
(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500174
3-cyclopropyl-3-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683709
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168683679
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241491

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid (CID 168683824) is (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid is C=CC1CC(=O)N([C@@H](Cc2cccc(Br)c2)C(=O)O)C1.
What is the InChIKey of (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is QFQRITABHWNHEE-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-2-10-8-14(18)17(9-10)13(15(19)20)7-11-4-3-5-12(16)6-11/h2-6,10,13H,1,7-9H2,(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid?
(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 338.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168683824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).