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

C15H14BrNO3 — CID 168500174

IUPAC(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESC#CC1CC(=O)N([C@@H](Cc2ccc(Br)cc2)C(=O)O)C1
InChIInChI=1S/C15H14BrNO3/c1-2-10-8-14(18)17(9-10)13(15(19)20)7-11-3-5-12(16)6-4-11/h1,3-6,10,13H,7-9H2,(H,19,20)/t10?,13-/m0/s1
InChIKeyVPHZXNCHQDMIIM-HQVZTVAUSA-N
MW336.19 g/mol
LogP1.93
Rot. Bonds4

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

(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168500174) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168500174
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
SMILESC#CC1CC(=O)N([C@@H](Cc2ccc(Br)cc2)C(=O)O)C1
InChIInChI=1S/C15H14BrNO3/c1-2-10-8-14(18)17(9-10)13(15(19)20)7-11-3-5-12(16)6-4-11/h1,3-6,10,13H,7-9H2,(H,19,20)/t10?,13-/m0/s1
InChIKeyVPHZXNCHQDMIIM-HQVZTVAUSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168500176
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
3-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)propanoic acid
CID 168701665
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
(2R)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 168659021
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168695921
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501644
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 168698995
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683824
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid (CID 168500174) is (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid is C#CC1CC(=O)N([C@@H](Cc2ccc(Br)cc2)C(=O)O)C1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is VPHZXNCHQDMIIM-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-2-10-8-14(18)17(9-10)13(15(19)20)7-11-3-5-12(16)6-4-11/h1,3-6,10,13H,7-9H2,(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid?
(2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 336.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-(4-ethynyl-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168500174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).