4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate

C21H25NO4 — CID 12012189

IUPAC4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc3ccccc3c2)N1
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-19(23)16-12-17(20(24)25-4)22-18(16)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16-18,22H,12H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyXQPPHRMNNQDAGY-BZSNNMDCSA-N
MW355.43 g/mol
LogP3.37
Rot. Bonds3

About 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 12012189) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID12012189
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc3ccccc3c2)N1
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-19(23)16-12-17(20(24)25-4)22-18(16)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16-18,22H,12H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyXQPPHRMNNQDAGY-BZSNNMDCSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate (CID 12012189) is 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccc3ccccc3c2)N1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is XQPPHRMNNQDAGY-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-19(23)16-12-17(20(24)25-4)22-18(16)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16-18,22H,12H2,1-4H3/t16-,17-,18-/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 12012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).