(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

C15H17BrN2O4 — CID 125120843

IUPAC(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(=O)[C@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C15H17BrN2O4/c1-9(15(21)22)17(2)13(19)10-7-8-18(14(10)20)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyAZGGCEYRUOKNIV-NXEZZACHSA-N
MW369.22 g/mol
LogP1.73
Rot. Bonds4

About (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 125120843) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
PubChem CID125120843
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(=O)[C@H]1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C15H17BrN2O4/c1-9(15(21)22)17(2)13(19)10-7-8-18(14(10)20)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyAZGGCEYRUOKNIV-NXEZZACHSA-N
XLogP1.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (CID 125120843) is (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is C[C@H](C(=O)O)N(C)C(=O)[C@H]1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is AZGGCEYRUOKNIV-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-9(15(21)22)17(2)13(19)10-7-8-18(14(10)20)12-6-4-3-5-11(12)16/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 369.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 125120843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).