tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate

C13H21NO3 — CID 57059917

IUPACtert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CC(C(=O)OC(C)(C)C)N[C@H]1C1CO1
InChIInChI=1S/C13H21NO3/c1-5-8-6-9(12(15)17-13(2,3)4)14-11(8)10-7-16-10/h5,8-11,14H,1,6-7H2,2-4H3/t8-,9?,10?,11-/m1/s1
InChIKeyRABJZJNWNKRXIB-AGVGLQIMSA-N
MW239.31 g/mol
LogP1.26
Rot. Bonds3

About tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate

tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate (PubChem CID 57059917) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate
PubChem CID57059917
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CC(C(=O)OC(C)(C)C)N[C@H]1C1CO1
InChIInChI=1S/C13H21NO3/c1-5-8-6-9(12(15)17-13(2,3)4)14-11(8)10-7-16-10/h5,8-11,14H,1,6-7H2,2-4H3/t8-,9?,10?,11-/m1/s1
InChIKeyRABJZJNWNKRXIB-AGVGLQIMSA-N
XLogP1.26
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl (5R)-4,5-dimethylpyrrolidine-2-carboxylate
CID 171795451
tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
CID 178195379
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
tert-butyl (3R)-4-ethenyl-2,2-dimethyloxolane-3-carboxylate
CID 89313667
tert-butyl 1,3-oxazolidine-4-carboxylate
CID 139927361
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
CID 135075547
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride
CID 72714047

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate (CID 57059917) is tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate is C=C[C@@H]1CC(C(=O)OC(C)(C)C)N[C@H]1C1CO1.
What is the InChIKey of tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is RABJZJNWNKRXIB-AGVGLQIMSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-8-6-9(12(15)17-13(2,3)4)14-11(8)10-7-16-10/h5,8-11,14H,1,6-7H2,2-4H3/t8-,9?,10?,11-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-ethenyl-5-(oxiran-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57059917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).