methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate

C12H13BrFNO3 — CID 24902883

IUPACmethyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2F)CN1
InChIInChI=1S/C12H13BrFNO3/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyACHONPVNQXFQLC-SCZZXKLOSA-N
MW318.14 g/mol
LogP1.87
Rot. Bonds3

About methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 24902883) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID24902883
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Namemethyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2F)CN1
InChIInChI=1S/C12H13BrFNO3/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyACHONPVNQXFQLC-SCZZXKLOSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl (2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 56831327
methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
CID 56831322
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 24902883) is methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccc(Br)cc2F)CN1.
What is the InChIKey of methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is ACHONPVNQXFQLC-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 318.14 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 24902883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).