2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate

C17H23NO6 — CID 58814955

IUPAC2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-9-12(19)14(20)13(18)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-14,19-20H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyWKTJGOZJEYKZMN-IHRRRGAJSA-N
MW337.37 g/mol
LogP1.07
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 58814955) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
PubChem CID58814955
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-9-12(19)14(20)13(18)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-14,19-20H,9-10H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyWKTJGOZJEYKZMN-IHRRRGAJSA-N
XLogP1.07
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate (CID 58814955) is 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is WKTJGOZJEYKZMN-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-9-12(19)14(20)13(18)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-14,19-20H,9-10H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58814955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).