1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate

C12H21NO4 — CID 10857688

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyIBCLKOLOJLBQDZ-VIFPVBQESA-N
MW243.30 g/mol
LogP1.95
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 10857688) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID10857688
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyIBCLKOLOJLBQDZ-VIFPVBQESA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.95
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-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 10857688) is 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is IBCLKOLOJLBQDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.95, 2 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-ethyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10857688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).