(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid

C22H19BrN2O6 — CID 146191345

IUPAC(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(OCc3ccccc3)c2Br)CN1C(=O)O
InChIInChI=1S/C22H19BrN2O6/c23-18-19(30-12-13-6-2-1-3-7-13)15-8-4-5-9-16(15)24-20(18)31-14-10-17(21(26)27)25(11-14)22(28)29/h1-9,14,17H,10-12H2,(H,26,27)(H,28,29)/t14-,17+/m1/s1
InChIKeyANTYWJMGVSMBLD-PBHICJAKSA-N
MW487.31 g/mol
LogP4.16
Rot. Bonds6

About (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 146191345) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID146191345
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Name(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(OCc3ccccc3)c2Br)CN1C(=O)O
InChIInChI=1S/C22H19BrN2O6/c23-18-19(30-12-13-6-2-1-3-7-13)15-8-4-5-9-16(15)24-20(18)31-14-10-17(21(26)27)25(11-14)22(28)29/h1-9,14,17H,10-12H2,(H,26,27)(H,28,29)/t14-,17+/m1/s1
InChIKeyANTYWJMGVSMBLD-PBHICJAKSA-N
XLogP4.16
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid (CID 146191345) is (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(OCc3ccccc3)c2Br)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is ANTYWJMGVSMBLD-PBHICJAKSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c23-18-19(30-12-13-6-2-1-3-7-13)15-8-4-5-9-16(15)24-20(18)31-14-10-17(21(26)27)25(11-14)22(28)29/h1-9,14,17H,10-12H2,(H,26,27)(H,28,29)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 487.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 146191345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).