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

C12H21NO4 — CID 59436426

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-8H2,1-5H3/t12-/m0/s1
InChIKeyKXFNLDIOHLDSJA-LBPRGKRZSA-N
MW243.30 g/mol
LogP1.95
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 59436426) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID59436426
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-8H2,1-5H3/t12-/m0/s1
InChIKeyKXFNLDIOHLDSJA-LBPRGKRZSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

Analyze 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate (CID 59436426) is 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is KXFNLDIOHLDSJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-8H2,1-5H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.95, 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)-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59436426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).