2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid

C13H13BrClNO3 — CID 61370095

IUPAC2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H13BrClNO3/c14-8-3-4-11(15)10(6-8)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeyYHJMEHSJJLKPIB-UHFFFAOYSA-N
MW346.61 g/mol
LogP3.18
Rot. Bonds3

About 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370095) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370095
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H13BrClNO3/c14-8-3-4-11(15)10(6-8)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)
InChIKeyYHJMEHSJJLKPIB-UHFFFAOYSA-N
XLogP3.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
2-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid (CID 61370095) is 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is YHJMEHSJJLKPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-8-3-4-11(15)10(6-8)13(19)16-5-1-2-9(16)7-12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18).
What are the key properties of 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 346.61 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).