dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

C12H19NO4 — CID 15731700

IUPACdimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C=C(C)C)N1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-8(2)7-9-5-6-10(11(14)16-3)13(9)12(15)17-4/h7,9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyGSLOMPJHHNGFMX-UWVGGRQHSA-N
MW241.29 g/mol
LogP1.73
Rot. Bonds2

About dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 15731700) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID15731700
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C=C(C)C)N1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-8(2)7-9-5-6-10(11(14)16-3)13(9)12(15)17-4/h7,9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyGSLOMPJHHNGFMX-UWVGGRQHSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 15731700) is dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C=C(C)C)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is GSLOMPJHHNGFMX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)7-9-5-6-10(11(14)16-3)13(9)12(15)17-4/h7,9-10H,5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15731700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).