methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

C14H20F4N2O5 — CID 159728416

IUPACmethyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1.COC(=O)[C@@H]1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H11F2NO3.C6H9F2NO2/c1-5(12)11-4-8(9,10)3-6(11)7(13)14-2;1-11-5(10)4-2-6(7,8)3-9-4/h6H,3-4H2,1-2H3;4,9H,2-3H2,1H3/t6-;4-/m00/s1
InChIKeyNAXQBSFYLKBSDB-FPAZSGHZSA-N
MW372.32 g/mol
LogP0.57
Rot. Bonds2

About methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 159728416) has the molecular formula C14H20F4N2O5 and a molecular weight of 372.32 g/mol. Its IUPAC name is methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID159728416
Molecular FormulaC14H20F4N2O5
Molecular Weight372.32 g/mol
Exact Mass372.13
IUPAC Namemethyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1.COC(=O)[C@@H]1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H11F2NO3.C6H9F2NO2/c1-5(12)11-4-8(9,10)3-6(11)7(13)14-2;1-11-5(10)4-2-6(7,8)3-9-4/h6H,3-4H2,1-2H3;4,9H,2-3H2,1H3/t6-;4-/m00/s1
InChIKeyNAXQBSFYLKBSDB-FPAZSGHZSA-N
XLogP0.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
CID 158689943
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 140740932
methyl 5-azaspiro[2.4]heptane-6-carboxylate
CID 77471720
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
methyl (8R)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 122607276
methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 68686544
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
methyl (6S)-2,2-difluoro-7-azaspiro[3.5]nonane-6-carboxylate
CID 167518203
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (CID 159728416) is methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1.COC(=O)[C@@H]1CC(F)(F)CN1C(C)=O.
What is the InChIKey of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is NAXQBSFYLKBSDB-FPAZSGHZSA-N. The full InChI is InChI=1S/C8H11F2NO3.C6H9F2NO2/c1-5(12)11-4-8(9,10)3-6(11)7(13)14-2;1-11-5(10)4-2-6(7,8)3-9-4/h6H,3-4H2,1-2H3;4,9H,2-3H2,1H3/t6-;4-/m00/s1.
What are the key properties of methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 372.32 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 159728416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).