1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

C20H24F4N2O6 — CID 160892271

IUPAC1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1.COC(=O)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15F2NO4.C6H9F2NO2/c1-20-12(18)11-7-14(15,16)9-17(11)13(19)21-8-10-5-3-2-4-6-10;1-11-5(10)4-2-6(7,8)3-9-4/h2-6,11H,7-9H2,1H3;4,9H,2-3H2,1H3/t11-;4-/m00/s1
InChIKeySOKUXWXSINRELO-VXWROMGTSA-N
MW464.41 g/mol
LogP2.36
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 160892271) has the molecular formula C20H24F4N2O6 and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID160892271
Molecular FormulaC20H24F4N2O6
Molecular Weight464.41 g/mol
Exact Mass464.16
IUPAC Name1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1.COC(=O)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15F2NO4.C6H9F2NO2/c1-20-12(18)11-7-14(15,16)9-17(11)13(19)21-8-10-5-3-2-4-6-10;1-11-5(10)4-2-6(7,8)3-9-4/h2-6,11H,7-9H2,1H3;4,9H,2-3H2,1H3/t11-;4-/m00/s1
InChIKeySOKUXWXSINRELO-VXWROMGTSA-N
XLogP2.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 159728416
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
benzyl (2R)-4,4-difluoro-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 140994328
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
2-O-benzyl 3-O-methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-2,3-dicarboxylate;1-O-benzyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;methyl (3S)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylate;propane-1,3-dithiol;hydrobromide
CID 159824843
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (CID 160892271) is 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1.COC(=O)[C@@H]1CC(F)(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is SOKUXWXSINRELO-VXWROMGTSA-N. The full InChI is InChI=1S/C14H15F2NO4.C6H9F2NO2/c1-20-12(18)11-7-14(15,16)9-17(11)13(19)21-8-10-5-3-2-4-6-10;1-11-5(10)4-2-6(7,8)3-9-4/h2-6,11H,7-9H2,1H3;4,9H,2-3H2,1H3/t11-;4-/m00/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 464.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 160892271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).