benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate

C20H19F2NO5 — CID 135016957

IUPACbenzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OC[C@@H]1N(C(=O)OCc2ccccc2)C[C@H](O)C1(F)F)c1ccccc1
InChIInChI=1S/C20H19F2NO5/c21-20(22)16(13-27-18(25)15-9-5-2-6-10-15)23(11-17(20)24)19(26)28-12-14-7-3-1-4-8-14/h1-10,16-17,24H,11-13H2/t16-,17-/m0/s1
InChIKeyYXLKIJKAVWXSTD-IRXDYDNUSA-N
MW391.37 g/mol
LogP2.86
Rot. Bonds5

About benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 135016957) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
PubChem CID135016957
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Namebenzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OC[C@@H]1N(C(=O)OCc2ccccc2)C[C@H](O)C1(F)F)c1ccccc1
InChIInChI=1S/C20H19F2NO5/c21-20(22)16(13-27-18(25)15-9-5-2-6-10-15)23(11-17(20)24)19(26)28-12-14-7-3-1-4-8-14/h1-10,16-17,24H,11-13H2/t16-,17-/m0/s1
InChIKeyYXLKIJKAVWXSTD-IRXDYDNUSA-N
XLogP2.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate (CID 135016957) is benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate is O=C(OC[C@@H]1N(C(=O)OCc2ccccc2)C[C@H](O)C1(F)F)c1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YXLKIJKAVWXSTD-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19F2NO5/c21-20(22)16(13-27-18(25)15-9-5-2-6-10-15)23(11-17(20)24)19(26)28-12-14-7-3-1-4-8-14/h1-10,16-17,24H,11-13H2/t16-,17-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 391.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 135016957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).