1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate

C13H23NO4 — CID 124561971

IUPAC1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)10-8-7-9(2)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyUPKWMDBZLPOCSF-NXEZZACHSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 124561971) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID124561971
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)10-8-7-9(2)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyUPKWMDBZLPOCSF-NXEZZACHSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
CID 58007021
2-O-tert-butyl 3-O-ethyl (1S,3S,5S,6S)-5-formyl-6-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 170299701
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate (CID 124561971) is 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UPKWMDBZLPOCSF-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-17-11(15)10-8-7-9(2)14(10)12(16)18-13(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 2 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-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 124561971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).