methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate

C15H19F2NO2 — CID 69465528

IUPACmethyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)CC(F)(F)C1(C)C
InChIInChI=1S/C15H19F2NO2/c1-14(2)12(13(19)20-3)18(10-15(14,16)17)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyYXUAQLVAESVPIG-GFCCVEGCSA-N
MW283.32 g/mol
LogP2.71
Rot. Bonds3

About methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate

methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate (PubChem CID 69465528) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate
PubChem CID69465528
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)CC(F)(F)C1(C)C
InChIInChI=1S/C15H19F2NO2/c1-14(2)12(13(19)20-3)18(10-15(14,16)17)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyYXUAQLVAESVPIG-GFCCVEGCSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate (CID 69465528) is methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N(Cc2ccccc2)CC(F)(F)C1(C)C.
What is the InChIKey of methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate?
The InChIKey is YXUAQLVAESVPIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-14(2)12(13(19)20-3)18(10-15(14,16)17)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate?
methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69465528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).