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

C16H17BrN2O3 — CID 58128031

IUPACethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1
InChIInChI=1S/C16H17BrN2O3/c1-2-21-16(20)14-8-12(9-19-14)22-15-13-7-11(17)4-3-10(13)5-6-18-15/h3-7,12,14,19H,2,8-9H2,1H3/t12-,14+/m1/s1
InChIKeyGSMORIQVVAIUPS-OCCSQVGLSA-N
MW365.23 g/mol
LogP2.67
Rot. Bonds4

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

ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (PubChem CID 58128031) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
PubChem CID58128031
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Nameethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1
InChIInChI=1S/C16H17BrN2O3/c1-2-21-16(20)14-8-12(9-19-14)22-15-13-7-11(17)4-3-10(13)5-6-18-15/h3-7,12,14,19H,2,8-9H2,1H3/t12-,14+/m1/s1
InChIKeyGSMORIQVVAIUPS-OCCSQVGLSA-N
XLogP2.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (CID 58128031) is ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1.
What is the InChIKey of ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is GSMORIQVVAIUPS-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-2-21-16(20)14-8-12(9-19-14)22-15-13-7-11(17)4-3-10(13)5-6-18-15/h3-7,12,14,19H,2,8-9H2,1H3/t12-,14+/m1/s1.
What are the key properties of ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58128031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).