(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

C14H13BrN2O3 — CID 66962911

IUPAC(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1
InChIInChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
InChIKeyAXTJAJXOHLUNEA-PWSUYJOCSA-N
MW337.17 g/mol
LogP2.19
Rot. Bonds3

About (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 66962911) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
PubChem CID66962911
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1
InChIInChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
InChIKeyAXTJAJXOHLUNEA-PWSUYJOCSA-N
XLogP2.19
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid (CID 66962911) is (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1.
What is the InChIKey of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is AXTJAJXOHLUNEA-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66962911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).