1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

C13H23NO6 — CID 118123690

IUPAC1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOCC1(O)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(16)14-7-13(17,8-18-4)6-9(14)10(15)19-5/h9,17H,6-8H2,1-5H3
InChIKeyDANAWUSFPWAVRG-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.55
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 118123690) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID118123690
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOCC1(O)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO6/c1-12(2,3)20-11(16)14-7-13(17,8-18-4)6-9(14)10(15)19-5/h9,17H,6-8H2,1-5H3
InChIKeyDANAWUSFPWAVRG-UHFFFAOYSA-N
XLogP0.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 118123690) is 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is COCC1(O)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is DANAWUSFPWAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-12(2,3)20-11(16)14-7-13(17,8-18-4)6-9(14)10(15)19-5/h9,17H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-hydroxy-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118123690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).