2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate

C18H25NO5 — CID 16757422

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(22)19-11-14(20)10-18(19,4)15(21)23-12-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3/t14-,18-/m1/s1
InChIKeyOWDFHAVLYAEYHK-RDTXWAMCSA-N
MW335.40 g/mol
LogP2.49
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 16757422) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID16757422
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-16(22)19-11-14(20)10-18(19,4)15(21)23-12-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3/t14-,18-/m1/s1
InChIKeyOWDFHAVLYAEYHK-RDTXWAMCSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate (CID 16757422) is 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@]1(C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is OWDFHAVLYAEYHK-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-16(22)19-11-14(20)10-18(19,4)15(21)23-12-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 16757422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).