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

C16H27NO7 — CID 58289513

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCC[C@@H]1[C@H](O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-16(2,3)24-15(21)17-10(7-6-8-13(19)22-4)12(18)9-11(17)14(20)23-5/h10-12,18H,6-9H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyLKXVTLMFWNEESH-GRYCIOLGSA-N
MW345.39 g/mol
LogP1.24
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 58289513) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate
PubChem CID58289513
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCC[C@@H]1[C@H](O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-16(2,3)24-15(21)17-10(7-6-8-13(19)22-4)12(18)9-11(17)14(20)23-5/h10-12,18H,6-9H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyLKXVTLMFWNEESH-GRYCIOLGSA-N
XLogP1.24
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate (CID 58289513) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate is COC(=O)CCC[C@@H]1[C@H](O)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)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is LKXVTLMFWNEESH-GRYCIOLGSA-N. The full InChI is InChI=1S/C16H27NO7/c1-16(2,3)24-15(21)17-10(7-6-8-13(19)22-4)12(18)9-11(17)14(20)23-5/h10-12,18H,6-9H2,1-5H3/t10-,11+,12-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58289513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).