2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate

C12H21NO4 — CID 71175306

IUPAC2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCC(C)COC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-4-9(2)8-17-12(15)13-7-5-6-10(13)11(14)16-3/h9-10H,4-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyPDFPHLCNNDQWKY-AXDSSHIGSA-N
MW243.30 g/mol
LogP1.81
Rot. Bonds4

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

2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 71175306) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID71175306
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCC(C)COC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-4-9(2)8-17-12(15)13-7-5-6-10(13)11(14)16-3/h9-10H,4-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyPDFPHLCNNDQWKY-AXDSSHIGSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-methyl 1-O-(2-methylpropyl) (2R)-piperidine-1,2-dicarboxylate
CID 115536150
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
2-methylpropyl (2S)-2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate
CID 6545801
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide
CID 131719405
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 71175306) is 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate is CCC(C)COC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is PDFPHLCNNDQWKY-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-9(2)8-17-12(15)13-7-5-6-10(13)11(14)16-3/h9-10H,4-8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71175306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).