tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate

C13H23NO2 — CID 141253186

IUPACtert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate
SMILESC=CC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-9-8-14-13(5,6)10(9)11(15)16-12(2,3)4/h7,9-10,14H,1,8H2,2-6H3/t9?,10-/m1/s1
InChIKeyFBSHKYJTYABIBY-QVDQXJPCSA-N
MW225.33 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate

tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate (PubChem CID 141253186) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate
PubChem CID141253186
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate
SMILESC=CC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-9-8-14-13(5,6)10(9)11(15)16-12(2,3)4/h7,9-10,14H,1,8H2,2-6H3/t9?,10-/m1/s1
InChIKeyFBSHKYJTYABIBY-QVDQXJPCSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate (CID 141253186) is tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate is C=CC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate?
The InChIKey is FBSHKYJTYABIBY-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H23NO2/c1-7-9-8-14-13(5,6)10(9)11(15)16-12(2,3)4/h7,9-10,14H,1,8H2,2-6H3/t9?,10-/m1/s1.
What are the key properties of tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate?
tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-ethenyl-2,2-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 141253186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).