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

C17H23NO5 — CID 10925282

IUPAC2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-9-13(19)14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyYGVXQBCEJFMGLQ-KGLIPLIRSA-N
MW321.37 g/mol
LogP2.10
Rot. Bonds3

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

2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 10925282) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID10925282
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-9-13(19)14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyYGVXQBCEJFMGLQ-KGLIPLIRSA-N
XLogP2.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate 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 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate (CID 10925282) is 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is YGVXQBCEJFMGLQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-10-9-13(19)14(18)15(20)22-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.10, 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 (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10925282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).