(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C15H17BrN2O4 — CID 119243981

IUPAC(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCc1cc(N2CC(C(=O)N[C@H](C)C(=O)O)CC2=O)ccc1Br
InChIInChI=1S/C15H17BrN2O4/c1-8-5-11(3-4-12(8)16)18-7-10(6-13(18)19)14(20)17-9(2)15(21)22/h3-5,9-10H,6-7H2,1-2H3,(H,17,20)(H,21,22)/t9-,10?/m1/s1
InChIKeyDKVHFOQGYRZORB-YHMJZVADSA-N
MW369.22 g/mol
LogP1.70
Rot. Bonds4

About (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119243981) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119243981
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCc1cc(N2CC(C(=O)N[C@H](C)C(=O)O)CC2=O)ccc1Br
InChIInChI=1S/C15H17BrN2O4/c1-8-5-11(3-4-12(8)16)18-7-10(6-13(18)19)14(20)17-9(2)15(21)22/h3-5,9-10H,6-7H2,1-2H3,(H,17,20)(H,21,22)/t9-,10?/m1/s1
InChIKeyDKVHFOQGYRZORB-YHMJZVADSA-N
XLogP1.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 108791060
(2S)-2-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 120525907
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013
1-(4-bromo-3-methylphenyl)-5-oxo-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 46436911
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119388409
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55673120

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 119243981) is (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is Cc1cc(N2CC(C(=O)N[C@H](C)C(=O)O)CC2=O)ccc1Br.
What is the InChIKey of (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is DKVHFOQGYRZORB-YHMJZVADSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-8-5-11(3-4-12(8)16)18-7-10(6-13(18)19)14(20)17-9(2)15(21)22/h3-5,9-10H,6-7H2,1-2H3,(H,17,20)(H,21,22)/t9-,10?/m1/s1.
What are the key properties of (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 369.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119243981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).