tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate

C20H33NO5 — CID 10970609

IUPACtert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
SMILESC=C(C(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5/c1-13(20(8,9)17(24)26-19(5,6)7)15(22)21-12-10-11-14(21)16(23)25-18(2,3)4/h14H,1,10-12H2,2-9H3/t14-/m1/s1
InChIKeyZGQXUFGIJUWFMG-CQSZACIVSA-N
MW367.49 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate (PubChem CID 10970609) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
PubChem CID10970609
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Nametert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
SMILESC=C(C(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5/c1-13(20(8,9)17(24)26-19(5,6)7)15(22)21-12-10-11-14(21)16(23)25-18(2,3)4/h14H,1,10-12H2,2-9H3/t14-/m1/s1
InChIKeyZGQXUFGIJUWFMG-CQSZACIVSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl (2S)-1-[amino(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 70474195
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977117

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate (CID 10970609) is tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate is C=C(C(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)C(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZGQXUFGIJUWFMG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H33NO5/c1-13(20(8,9)17(24)26-19(5,6)7)15(22)21-12-10-11-14(21)16(23)25-18(2,3)4/h14H,1,10-12H2,2-9H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10970609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).