1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid

C11H12BrClN2O2 — CID 122052316

IUPAC1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(Cl)cc2Br)C1
InChIInChI=1S/C11H12BrClN2O2/c1-11(10(16)17)2-3-15(6-11)9-8(12)4-7(13)5-14-9/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyXMKVKTBIPZCWEQ-UHFFFAOYSA-N
MW319.59 g/mol
LogP2.80
Rot. Bonds2

About 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052316) has the molecular formula C11H12BrClN2O2 and a molecular weight of 319.59 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052316
Molecular FormulaC11H12BrClN2O2
Molecular Weight319.59 g/mol
Exact Mass317.98
IUPAC Name1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(Cl)cc2Br)C1
InChIInChI=1S/C11H12BrClN2O2/c1-11(10(16)17)2-3-15(6-11)9-8(12)4-7(13)5-14-9/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyXMKVKTBIPZCWEQ-UHFFFAOYSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052316) is 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ncc(Cl)cc2Br)C1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XMKVKTBIPZCWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O2/c1-11(10(16)17)2-3-15(6-11)9-8(12)4-7(13)5-14-9/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 319.59 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).