ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate

C16H27NO4 — CID 89413291

IUPACditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
SMILESC=CC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-8-11-9-10-12(13(18)20-15(2,3)4)17(11)14(19)21-16(5,6)7/h8,11-12H,1,9-10H2,2-7H3/t11?,12-/m0/s1
InChIKeyUXJDZAJGGXHSSR-KIYNQFGBSA-N
MW297.39 g/mol
LogP3.28
Rot. Bonds2

About ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate (PubChem CID 89413291) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
PubChem CID89413291
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nameditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
SMILESC=CC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-8-11-9-10-12(13(18)20-15(2,3)4)17(11)14(19)21-16(5,6)7/h8,11-12H,1,9-10H2,2-7H3/t11?,12-/m0/s1
InChIKeyUXJDZAJGGXHSSR-KIYNQFGBSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.28
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 ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate (CID 89413291) is ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate is C=CC1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UXJDZAJGGXHSSR-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H27NO4/c1-8-11-9-10-12(13(18)20-15(2,3)4)17(11)14(19)21-16(5,6)7/h8,11-12H,1,9-10H2,2-7H3/t11?,12-/m0/s1.
What are the key properties of ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 89413291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).