1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate

C15H27NO4 — CID 66687218

IUPAC1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate
SMILESCCCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-6-7-9-15(12(17)19-5)10-8-11-16(15)13(18)20-14(2,3)4/h6-11H2,1-5H3
InChIKeyJRGVFZSVDRLTAO-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.12
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate (PubChem CID 66687218) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate
PubChem CID66687218
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate
SMILESCCCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-6-7-9-15(12(17)19-5)10-8-11-16(15)13(18)20-14(2,3)4/h6-11H2,1-5H3
InChIKeyJRGVFZSVDRLTAO-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate (CID 66687218) is 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate is CCCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JRGVFZSVDRLTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-7-9-15(12(17)19-5)10-8-11-16(15)13(18)20-14(2,3)4/h6-11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate has a molecular weight of 285.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-butylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66687218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).