tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate

C13H21NO3 — CID 100944053

IUPACtert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-6-7-10-8-9(2)14(11(10)15)12(16)17-13(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10+/m1/s1
InChIKeyDOWWOBYQVLNHKE-ZJUUUORDSA-N
MW239.31 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 100944053) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID100944053
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-6-7-10-8-9(2)14(11(10)15)12(16)17-13(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10+/m1/s1
InChIKeyDOWWOBYQVLNHKE-ZJUUUORDSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10910778
tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 11528673
(1R,4S)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11830665
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15319948
tert-butyl (2R)-2-ethenyl-5-oxopyrrolidine-1-carboxylate
CID 45113886
3,3-Diallyl-1-Boc-pyrrolidin-2-one
CID 53493020
tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59671330
tert-butyl (2S,3S)-5-ethenyl-2,3-dimethylpyrrolidine-1-carboxylate
CID 90383963
tert-butyl (5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 118395012
Tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 118395014
Tert-butyl 5-(difluoromethyl)-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 123674655
Tert-butyl 2-oxo-3-prop-2-enylpiperidine-1-carboxylate
CID 10705160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate (CID 100944053) is tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is DOWWOBYQVLNHKE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-7-10-8-9(2)14(11(10)15)12(16)17-13(3,4)5/h6,9-10H,1,7-8H2,2-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-5-methyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 100944053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).