(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H21BrN2O5 — CID 46943235

IUPAC(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)O
InChIInChI=1S/C19H21BrN2O5/c1-19(2,3)27-18(25)22-10-13(9-15(22)17(23)24)26-16-14-8-12(20)5-4-11(14)6-7-21-16/h4-8,13,15H,9-10H2,1-3H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyAHKDRQLDANKKHX-HIFRSBDPSA-N
MW437.29 g/mol
LogP3.84
Rot. Bonds3

About (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 46943235) has the molecular formula C19H21BrN2O5 and a molecular weight of 437.29 g/mol. Its IUPAC name is (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID46943235
Molecular FormulaC19H21BrN2O5
Molecular Weight437.29 g/mol
Exact Mass436.06
IUPAC Name(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)O
InChIInChI=1S/C19H21BrN2O5/c1-19(2,3)27-18(25)22-10-13(9-15(22)17(23)24)26-16-14-8-12(20)5-4-11(14)6-7-21-16/h4-8,13,15H,9-10H2,1-3H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyAHKDRQLDANKKHX-HIFRSBDPSA-N
XLogP3.84
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 46943235) is (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AHKDRQLDANKKHX-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H21BrN2O5/c1-19(2,3)27-18(25)22-10-13(9-15(22)17(23)24)26-16-14-8-12(20)5-4-11(14)6-7-21-16/h4-8,13,15H,9-10H2,1-3H3,(H,23,24)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46943235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).