1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate

C12H21NO4 — CID 23590627

IUPAC1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H21NO4/c1-8-6-13(7-9(8)10(14)16-5)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeySLOLMQZWHOQIEZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.66
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 23590627) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
PubChem CID23590627
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H21NO4/c1-8-6-13(7-9(8)10(14)16-5)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeySLOLMQZWHOQIEZ-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
CID 88634274
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate
CID 165489344
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
3-O-tert-butyl 7-O-methyl (1R,5R,7R)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxylate
CID 10468509

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate (CID 23590627) is 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is SLOLMQZWHOQIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-6-13(7-9(8)10(14)16-5)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.66, 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 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 23590627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).