1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid

C13H14BrNO3 — CID 117022889

IUPAC1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)CC(=O)N1c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-13(2)10(12(17)18)7-11(16)15(13)9-5-3-4-8(14)6-9/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyOSLYCUIJQUUEFE-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.67
Rot. Bonds2

About 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid

1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 117022889) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID117022889
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)CC(=O)N1c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-13(2)10(12(17)18)7-11(16)15(13)9-5-3-4-8(14)6-9/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyOSLYCUIJQUUEFE-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022881
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017376
1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one
CID 117025219
1-(3-bromophenyl)-3-methylpyrrolidine-2,5-dione
CID 61036556
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753
5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 84610219
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139
1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one
CID 102105437
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013353
3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;carbamic acid
CID 21127765

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid (CID 117022889) is 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid is CC1(C)C(C(=O)O)CC(=O)N1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OSLYCUIJQUUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2)10(12(17)18)7-11(16)15(13)9-5-3-4-8(14)6-9/h3-6,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid?
1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117022889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).