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

C11H19NO4 — CID 1277666

IUPAC1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyWVDGSSCWFMSRHN-QMMMGPOBSA-N
MW229.28 g/mol
LogP1.56
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 1277666) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID1277666
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyWVDGSSCWFMSRHN-QMMMGPOBSA-N
XLogP1.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.56
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 (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 1277666) is 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is WVDGSSCWFMSRHN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.56, 1 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 (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 1277666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).