methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate

C12H13F2NO3 — CID 24902875

IUPACmethyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2F)CN1
InChIInChI=1S/C12H13F2NO3/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
InChIKeyDMYCXFAVFUOFMX-SCZZXKLOSA-N
MW257.24 g/mol
LogP1.25
Rot. Bonds3

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

methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 24902875) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID24902875
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namemethyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2F)CN1
InChIInChI=1S/C12H13F2NO3/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
InChIKeyDMYCXFAVFUOFMX-SCZZXKLOSA-N
XLogP1.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate (CID 24902875) is methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2F)CN1.
What is the InChIKey of methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is DMYCXFAVFUOFMX-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H13F2NO3/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-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 257.24 g/mol, XLogP of 1.25, 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-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 24902875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).