1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate

C20H21NO4 — CID 166443555

IUPAC1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)17-12-13-21(18(17)16-10-6-3-7-11-16)20(23)25-14-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyLDSSDDCRQUBAIP-ZWKOTPCHSA-N
MW339.39 g/mol
LogP3.56
Rot. Bonds4

About 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate (PubChem CID 166443555) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate
PubChem CID166443555
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)17-12-13-21(18(17)16-10-6-3-7-11-16)20(23)25-14-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1
InChIKeyLDSSDDCRQUBAIP-ZWKOTPCHSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-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 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate (CID 166443555) is 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is LDSSDDCRQUBAIP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-19(22)17-12-13-21(18(17)16-10-6-3-7-11-16)20(23)25-14-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (2S,3S)-2-phenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 166443555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).