benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate

C20H19F2NO3 — CID 140994328

IUPACbenzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CC(F)(F)CN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H19F2NO3/c21-20(22)12-17(19(25)26-13-16-9-5-2-6-10-16)23(14-20)18(24)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1
InChIKeyFGAWFUMZIPJXRM-QGZVFWFLSA-N
MW359.37 g/mol
LogP3.21
Rot. Bonds5

About benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate

benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 140994328) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
PubChem CID140994328
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Namebenzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CC(F)(F)CN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H19F2NO3/c21-20(22)12-17(19(25)26-13-16-9-5-2-6-10-16)23(14-20)18(24)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1
InChIKeyFGAWFUMZIPJXRM-QGZVFWFLSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate (CID 140994328) is benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@H]1CC(F)(F)CN1C(=O)Cc1ccccc1.
What is the InChIKey of benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is FGAWFUMZIPJXRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19F2NO3/c21-20(22)12-17(19(25)26-13-16-9-5-2-6-10-16)23(14-20)18(24)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1.
What are the key properties of benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140994328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).