(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid

C12H11BrFNO5 — CID 154928067

IUPAC(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2cc(F)cc(Br)c2)CN1C(=O)O
InChIInChI=1S/C12H11BrFNO5/c13-6-1-7(14)3-8(2-6)20-9-4-10(11(16)17)15(5-9)12(18)19/h1-3,9-10H,4-5H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyQRPDAJNVQTWLLJ-UWVGGRQHSA-N
MW348.12 g/mol
LogP2.17
Rot. Bonds3

About (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid

(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928067) has the molecular formula C12H11BrFNO5 and a molecular weight of 348.12 g/mol. Its IUPAC name is (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928067
Molecular FormulaC12H11BrFNO5
Molecular Weight348.12 g/mol
Exact Mass346.98
IUPAC Name(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2cc(F)cc(Br)c2)CN1C(=O)O
InChIInChI=1S/C12H11BrFNO5/c13-6-1-7(14)3-8(2-6)20-9-4-10(11(16)17)15(5-9)12(18)19/h1-3,9-10H,4-5H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyQRPDAJNVQTWLLJ-UWVGGRQHSA-N
XLogP2.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid (CID 154928067) is (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2cc(F)cc(Br)c2)CN1C(=O)O.
What is the InChIKey of (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is QRPDAJNVQTWLLJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H11BrFNO5/c13-6-1-7(14)3-8(2-6)20-9-4-10(11(16)17)15(5-9)12(18)19/h1-3,9-10H,4-5H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 348.12 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-bromo-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).