dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate

C11H19NO4 — CID 139254793

IUPACdimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC)N[C@@H]1C(C)C
InChIInChI=1S/C11H19NO4/c1-6(2)9-7(10(13)15-3)5-8(12-9)11(14)16-4/h6-9,12H,5H2,1-4H3/t7-,8+,9+/m0/s1
InChIKeyCMHBPWMTAFTWDT-DJLDLDEBSA-N
MW229.28 g/mol
LogP0.34
Rot. Bonds3

About dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate

dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate (PubChem CID 139254793) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
PubChem CID139254793
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namedimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC)N[C@@H]1C(C)C
InChIInChI=1S/C11H19NO4/c1-6(2)9-7(10(13)15-3)5-8(12-9)11(14)16-4/h6-9,12H,5H2,1-4H3/t7-,8+,9+/m0/s1
InChIKeyCMHBPWMTAFTWDT-DJLDLDEBSA-N
XLogP0.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate (CID 139254793) is dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@H](C(=O)OC)N[C@@H]1C(C)C.
What is the InChIKey of dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
The InChIKey is CMHBPWMTAFTWDT-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6(2)9-7(10(13)15-3)5-8(12-9)11(14)16-4/h6-9,12H,5H2,1-4H3/t7-,8+,9+/m0/s1.
What are the key properties of dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate?
dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 139254793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).