1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate

C15H21NO4S — CID 75481212

IUPAC1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccsc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)16-7-11(10-5-6-21-9-10)12(8-16)13(17)19-4/h5-6,9,11-12H,7-8H2,1-4H3
InChIKeyHCWJDMRSNOZEIG-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.87
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate (PubChem CID 75481212) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
PubChem CID75481212
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccsc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)16-7-11(10-5-6-21-9-10)12(8-16)13(17)19-4/h5-6,9,11-12H,7-8H2,1-4H3
InChIKeyHCWJDMRSNOZEIG-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate (CID 75481212) is 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccsc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
The InChIKey is HCWJDMRSNOZEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)16-7-11(10-5-6-21-9-10)12(8-16)13(17)19-4/h5-6,9,11-12H,7-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate has a molecular weight of 311.40 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 75481212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).