1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid

C13H14BrNO3 — CID 43629559

IUPAC1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(Br)ccc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-8-7-9(14)4-5-10(8)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKeyNGLSCJVKBNNDBG-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.45
Rot. Bonds2

About 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid

1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 43629559) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID43629559
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(Br)ccc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-8-7-9(14)4-5-10(8)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18)
InChIKeyNGLSCJVKBNNDBG-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 43629559) is 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1cc(Br)ccc1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NGLSCJVKBNNDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8-7-9(14)4-5-10(8)12(16)15-6-2-3-11(15)13(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid?
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43629559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).