tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate

C16H23NO7 — CID 176636436

IUPACtert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H23NO7/c1-15(2,3)22-12(19)9-7-6-8-17(9)11(18)10-13(20)23-16(4,5)24-14(10)21/h9-10H,6-8H2,1-5H3
InChIKeyBHAQAGQDDDHAOI-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.77
Rot. Bonds2

About tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate

tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 176636436) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID176636436
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Nametert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H23NO7/c1-15(2,3)22-12(19)9-7-6-8-17(9)11(18)10-13(20)23-16(4,5)24-14(10)21/h9-10H,6-8H2,1-5H3
InChIKeyBHAQAGQDDDHAOI-UHFFFAOYSA-N
XLogP0.77
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977117
tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 106828171
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
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 10970609
tert-butyl (2S)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylate
CID 115535772
tert-butyl (2S)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999348
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate (CID 176636436) is tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BHAQAGQDDDHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-15(2,3)22-12(19)9-7-6-8-17(9)11(18)10-13(20)23-16(4,5)24-14(10)21/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176636436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).