1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate

C15H25NO6 — CID 11449879

IUPAC1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-6-20-12(17)10-8-9-11(13(18)21-7-2)16(10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3/t10-,11+
InChIKeyRBDFYWLDORWOPW-PHIMTYICSA-N
MW315.37 g/mol
LogP1.88
Rot. Bonds4

About 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate

1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate (PubChem CID 11449879) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
PubChem CID11449879
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO6/c1-6-20-12(17)10-8-9-11(13(18)21-7-2)16(10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3/t10-,11+
InChIKeyRBDFYWLDORWOPW-PHIMTYICSA-N
XLogP1.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.88
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,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate (CID 11449879) is 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate is CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
The InChIKey is RBDFYWLDORWOPW-PHIMTYICSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-20-12(17)10-8-9-11(13(18)21-7-2)16(10)14(19)22-15(3,4)5/h10-11H,6-9H2,1-5H3/t10-,11+.
What are the key properties of 1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate?
1-O-tert-butyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.88, 4 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,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 11449879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).