(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C12H12BrClN2O3 — CID 114085436

IUPAC(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(Br)cnc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C12H12BrClN2O3/c1-6-4-16(5-9(6)12(18)19)11(17)8-2-7(13)3-15-10(8)14/h2-3,6,9H,4-5H2,1H3,(H,18,19)/t6-,9-/m1/s1
InChIKeyMWYKPYWCORKXDS-HZGVNTEJSA-N
MW347.60 g/mol
LogP2.29
Rot. Bonds2

About (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085436) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085436
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(Br)cnc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C12H12BrClN2O3/c1-6-4-16(5-9(6)12(18)19)11(17)8-2-7(13)3-15-10(8)14/h2-3,6,9H,4-5H2,1H3,(H,18,19)/t6-,9-/m1/s1
InChIKeyMWYKPYWCORKXDS-HZGVNTEJSA-N
XLogP2.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114085436) is (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc(Br)cnc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MWYKPYWCORKXDS-HZGVNTEJSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c1-6-4-16(5-9(6)12(18)19)11(17)8-2-7(13)3-15-10(8)14/h2-3,6,9H,4-5H2,1H3,(H,18,19)/t6-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.60 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).