1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C12H21NO5 — CID 90329951

IUPAC1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CO)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-5-6-12(13,8-14)9(15)17-4/h14H,5-8H2,1-4H3
InChIKeyXUAIAMRZYGVUOP-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.92
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 90329951) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID90329951
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CO)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-5-6-12(13,8-14)9(15)17-4/h14H,5-8H2,1-4H3
InChIKeyXUAIAMRZYGVUOP-UHFFFAOYSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 90329951) is 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CO)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XUAIAMRZYGVUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-5-6-12(13,8-14)9(15)17-4/h14H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90329951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).