(2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C13H13BrFNO4 — CID 88646840

IUPAC(2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESO=C(CBr)OC(=O)[C@@]1(Oc2ccccc2F)CCCN1
InChIInChI=1S/C13H13BrFNO4/c14-8-11(17)19-12(18)13(6-3-7-16-13)20-10-5-2-1-4-9(10)15/h1-2,4-5,16H,3,6-8H2/t13-/m0/s1
InChIKeyULIFSXKPOXOZBR-ZDUSSCGKSA-N
MW346.15 g/mol
LogP1.75
Rot. Bonds4

About (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate

(2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 88646840) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID88646840
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name(2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESO=C(CBr)OC(=O)[C@@]1(Oc2ccccc2F)CCCN1
InChIInChI=1S/C13H13BrFNO4/c14-8-11(17)19-12(18)13(6-3-7-16-13)20-10-5-2-1-4-9(10)15/h1-2,4-5,16H,3,6-8H2/t13-/m0/s1
InChIKeyULIFSXKPOXOZBR-ZDUSSCGKSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 88646840) is (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate is O=C(CBr)OC(=O)[C@@]1(Oc2ccccc2F)CCCN1.
What is the InChIKey of (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is ULIFSXKPOXOZBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c14-8-11(17)19-12(18)13(6-3-7-16-13)20-10-5-2-1-4-9(10)15/h1-2,4-5,16H,3,6-8H2/t13-/m0/s1.
What are the key properties of (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
(2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromoacetyl) (2S)-2-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 88646840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).