diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate

C11H19NO4 — CID 13279466

IUPACdiethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C
InChIInChI=1S/C11H19NO4/c1-4-15-10(13)8-6-7-9(12(8)3)11(14)16-5-2/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyCXYVVNXQWYWPIL-DTORHVGOSA-N
MW229.28 g/mol
LogP0.58
Rot. Bonds4

About diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate

diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate (PubChem CID 13279466) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
PubChem CID13279466
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namediethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C
InChIInChI=1S/C11H19NO4/c1-4-15-10(13)8-6-7-9(12(8)3)11(14)16-5-2/h8-9H,4-7H2,1-3H3/t8-,9+
InChIKeyCXYVVNXQWYWPIL-DTORHVGOSA-N
XLogP0.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate
CID 171623849
ethyl 1-methoxyazetidine-2-carboxylate
CID 559398
ethyl 1-cyclopentylaziridine-2-carboxylate
CID 117009956
ethyl 4-amino-1-methylpyrrolidine-2-carboxylate
CID 20763173
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate;methoxyethane
CID 171623848
CID 59417753
CID 59417753
ethyl 1-(2-methoxyethyl)aziridine-2-carboxylate
CID 102511677
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate (CID 13279466) is diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate is CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)N1C.
What is the InChIKey of diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate?
The InChIKey is CXYVVNXQWYWPIL-DTORHVGOSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-15-10(13)8-6-7-9(12(8)3)11(14)16-5-2/h8-9H,4-7H2,1-3H3/t8-,9+.
What are the key properties of diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate?
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate is sourced from PubChem (CID 13279466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).