benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate

C20H20F2N2O4 — CID 135016995

IUPACbenzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESN[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C20H20F2N2O4/c21-20(22)16(23)11-24(19(26)28-12-14-7-3-1-4-8-14)17(20)13-27-18(25)15-9-5-2-6-10-15/h1-10,16-17H,11-13,23H2/t16-,17+/m1/s1
InChIKeyWZLCXBWXGSDFSV-SJORKVTESA-N
MW390.39 g/mol
LogP2.83
Rot. Bonds5

About benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate

benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 135016995) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID135016995
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namebenzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESN[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C20H20F2N2O4/c21-20(22)16(23)11-24(19(26)28-12-14-7-3-1-4-8-14)17(20)13-27-18(25)15-9-5-2-6-10-15/h1-10,16-17H,11-13,23H2/t16-,17+/m1/s1
InChIKeyWZLCXBWXGSDFSV-SJORKVTESA-N
XLogP2.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate (CID 135016995) is benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate is N[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC(=O)c2ccccc2)C1(F)F.
What is the InChIKey of benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is WZLCXBWXGSDFSV-SJORKVTESA-N. The full InChI is InChI=1S/C20H20F2N2O4/c21-20(22)16(23)11-24(19(26)28-12-14-7-3-1-4-8-14)17(20)13-27-18(25)15-9-5-2-6-10-15/h1-10,16-17H,11-13,23H2/t16-,17+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-amino-2-(benzoyloxymethyl)-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 135016995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).