methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate

C13H16FNO3 — CID 45075630

IUPACmethyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2ccc(F)cc2C)CN1
InChIInChI=1S/C13H16FNO3/c1-8-5-9(14)3-4-12(8)18-10-6-11(15-7-10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyXOBIKFYACHXNJU-DTIOYNMSSA-N
MW253.27 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate

methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 45075630) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
PubChem CID45075630
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2ccc(F)cc2C)CN1
InChIInChI=1S/C13H16FNO3/c1-8-5-9(14)3-4-12(8)18-10-6-11(15-7-10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10?,11-/m0/s1
InChIKeyXOBIKFYACHXNJU-DTIOYNMSSA-N
XLogP1.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate (CID 45075630) is methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Oc2ccc(F)cc2C)CN1.
What is the InChIKey of methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is XOBIKFYACHXNJU-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-5-9(14)3-4-12(8)18-10-6-11(15-7-10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate?
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45075630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).