methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate

C15H15BrN2O3 — CID 58001671

IUPACmethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1
InChIInChI=1S/C15H15BrN2O3/c1-20-15(19)13-7-11(8-18-13)21-14-12-6-10(16)3-2-9(12)4-5-17-14/h2-6,11,13,18H,7-8H2,1H3/t11-,13+/m1/s1
InChIKeyVBGCVSVDQNHGJS-YPMHNXCESA-N
MW351.20 g/mol
LogP2.28
Rot. Bonds3

About methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (PubChem CID 58001671) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
PubChem CID58001671
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Namemethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1
InChIInChI=1S/C15H15BrN2O3/c1-20-15(19)13-7-11(8-18-13)21-14-12-6-10(16)3-2-9(12)4-5-17-14/h2-6,11,13,18H,7-8H2,1H3/t11-,13+/m1/s1
InChIKeyVBGCVSVDQNHGJS-YPMHNXCESA-N
XLogP2.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (CID 58001671) is methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1.
What is the InChIKey of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is VBGCVSVDQNHGJS-YPMHNXCESA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-20-15(19)13-7-11(8-18-13)21-14-12-6-10(16)3-2-9(12)4-5-17-14/h2-6,11,13,18H,7-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58001671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).