1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate

C16H19F2NO5 — CID 59436413

IUPAC1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCC(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19F2NO5/c1-22-15(20)13-7-12(23-10-14(17)18)8-19(13)16(21)24-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyYCJVIMIPTMFWQC-STQMWFEESA-N
MW343.33 g/mol
LogP2.22
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 59436413) has the molecular formula C16H19F2NO5 and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID59436413
Molecular FormulaC16H19F2NO5
Molecular Weight343.33 g/mol
Exact Mass343.12
IUPAC Name1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OCC(F)F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19F2NO5/c1-22-15(20)13-7-12(23-10-14(17)18)8-19(13)16(21)24-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyYCJVIMIPTMFWQC-STQMWFEESA-N
XLogP2.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate (CID 59436413) is 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OCC(F)F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is YCJVIMIPTMFWQC-STQMWFEESA-N. The full InChI is InChI=1S/C16H19F2NO5/c1-22-15(20)13-7-12(23-10-14(17)18)8-19(13)16(21)24-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 343.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-(2,2-difluoroethoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59436413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).