1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C14H17NO5 — CID 688413

IUPAC1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyVVKAGQHUUDRPOI-RYUDHWBXSA-N
MW279.29 g/mol
LogP0.93
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 688413) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID688413
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyVVKAGQHUUDRPOI-RYUDHWBXSA-N
XLogP0.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 2-O-methyl (2S,4S)-4-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 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 688413) is 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is VVKAGQHUUDRPOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 688413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).