diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate

C14H23NO4 — CID 11482595

IUPACdiethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate
SMILESC=CC[C@]1(C(=O)OCC)CC[C@@H](C(=O)OCC)N1C
InChIInChI=1S/C14H23NO4/c1-5-9-14(13(17)19-7-3)10-8-11(15(14)4)12(16)18-6-2/h5,11H,1,6-10H2,2-4H3/t11-,14+/m0/s1
InChIKeyASNDPUANQWRSNZ-SMDDNHRTSA-N
MW269.34 g/mol
LogP1.52
Rot. Bonds6

About diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate

diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate (PubChem CID 11482595) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate
PubChem CID11482595
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namediethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate
SMILESC=CC[C@]1(C(=O)OCC)CC[C@@H](C(=O)OCC)N1C
InChIInChI=1S/C14H23NO4/c1-5-9-14(13(17)19-7-3)10-8-11(15(14)4)12(16)18-6-2/h5,11H,1,6-10H2,2-4H3/t11-,14+/m0/s1
InChIKeyASNDPUANQWRSNZ-SMDDNHRTSA-N
XLogP1.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate?
The IUPAC name of diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate (CID 11482595) is diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate.
What is the SMILES notation for diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate?
The canonical SMILES for diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate is C=CC[C@]1(C(=O)OCC)CC[C@@H](C(=O)OCC)N1C.
What is the InChIKey of diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate?
The InChIKey is ASNDPUANQWRSNZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-9-14(13(17)19-7-3)10-8-11(15(14)4)12(16)18-6-2/h5,11H,1,6-10H2,2-4H3/t11-,14+/m0/s1.
What are the key properties of diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate?
diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,5S)-1-methyl-2-prop-2-enylpyrrolidine-2,5-dicarboxylate is sourced from PubChem (CID 11482595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).