2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid

C14H16BrNO3 — CID 61370883

IUPAC2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(Br)ccc1C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C14H16BrNO3/c1-9-7-10(15)4-5-12(9)14(19)16-6-2-3-11(16)8-13(17)18/h4-5,7,11H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyTYYCWJHADAXISU-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.84
Rot. Bonds3

About 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370883) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370883
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(Br)ccc1C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C14H16BrNO3/c1-9-7-10(15)4-5-12(9)14(19)16-6-2-3-11(16)8-13(17)18/h4-5,7,11H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyTYYCWJHADAXISU-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79548881
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79981389
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 61370883) is 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid is Cc1cc(Br)ccc1C(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is TYYCWJHADAXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-7-10(15)4-5-12(9)14(19)16-6-2-3-11(16)8-13(17)18/h4-5,7,11H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 326.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).