1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate

C17H29NO6 — CID 58289630

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCC[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11-10-13(15(20)23-6)18(16(21)24-17(2,3)4)12(11)8-7-9-14(19)22-5/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1
InChIKeyDBJLLNPHAQOLRZ-UPJWGTAASA-N
MW343.42 g/mol
LogP2.52
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 58289630) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID58289630
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCC[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-11-10-13(15(20)23-6)18(16(21)24-17(2,3)4)12(11)8-7-9-14(19)22-5/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1
InChIKeyDBJLLNPHAQOLRZ-UPJWGTAASA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate (CID 58289630) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate is COC(=O)CCC[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DBJLLNPHAQOLRZ-UPJWGTAASA-N. The full InChI is InChI=1S/C17H29NO6/c1-11-10-13(15(20)23-6)18(16(21)24-17(2,3)4)12(11)8-7-9-14(19)22-5/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58289630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).