methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate

C18H18F2N2O3 — CID 168942243

IUPACmethyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1c1cccc(OCc2ccccc2)n1
InChIInChI=1S/C18H18F2N2O3/c1-24-17(23)14-10-18(19,20)12-22(14)15-8-5-9-16(21-15)25-11-13-6-3-2-4-7-13/h2-9,14H,10-12H2,1H3/t14-/m0/s1
InChIKeyLFYOZBBSKVKRNA-AWEZNQCLSA-N
MW348.35 g/mol
LogP3.05
Rot. Bonds5

About methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate

methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 168942243) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID168942243
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Namemethyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1c1cccc(OCc2ccccc2)n1
InChIInChI=1S/C18H18F2N2O3/c1-24-17(23)14-10-18(19,20)12-22(14)15-8-5-9-16(21-15)25-11-13-6-3-2-4-7-13/h2-9,14H,10-12H2,1H3/t14-/m0/s1
InChIKeyLFYOZBBSKVKRNA-AWEZNQCLSA-N
XLogP3.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate (CID 168942243) is methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1c1cccc(OCc2ccccc2)n1.
What is the InChIKey of methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is LFYOZBBSKVKRNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-24-17(23)14-10-18(19,20)12-22(14)15-8-5-9-16(21-15)25-11-13-6-3-2-4-7-13/h2-9,14H,10-12H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate?
methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-1-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 168942243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).