2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

C23H27NO5 — CID 10548832

IUPAC2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-15-18(25)14-19(24)21(26)28-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20,25H,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyAZBYBUOTXNMXJV-RBUKOAKNSA-N
MW397.47 g/mol
LogP3.69
Rot. Bonds4

About 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 10548832) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID10548832
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-15-18(25)14-19(24)21(26)28-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20,25H,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyAZBYBUOTXNMXJV-RBUKOAKNSA-N
XLogP3.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzhydryl 1-O-tert-butyl (2R,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 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 10548832) is 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is AZBYBUOTXNMXJV-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-15-18(25)14-19(24)21(26)28-20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-20,25H,14-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10548832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).