2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate

C24H27NO5 — CID 15388781

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-20(22(27)29-16-18-12-8-5-9-13-18)15-19(21(25)26)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m1/s1
InChIKeyLMILJTUPJYRGKN-UXHICEINSA-N
MW409.48 g/mol
LogP4.12
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15388781) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15388781
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-20(22(27)29-16-18-12-8-5-9-13-18)15-19(21(25)26)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m1/s1
InChIKeyLMILJTUPJYRGKN-UXHICEINSA-N
XLogP4.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 15388781) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](Cc2ccccc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is LMILJTUPJYRGKN-UXHICEINSA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-20(22(27)29-16-18-12-8-5-9-13-18)15-19(21(25)26)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 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,4R)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15388781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).