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

C20H33NO7 — CID 145075437

IUPACtert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane
SMILESCC.CC1CC(C(=O)C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7.C2H6/c1-10-9-11(7-8-19(10)16(23)26-17(2,3)4)13(20)12-14(21)24-18(5,6)25-15(12)22;1-2/h10-12H,7-9H2,1-6H3;1-2H3
InChIKeyKLXJNIZHLNLSDL-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.07
Rot. Bonds2

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

tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane (PubChem CID 145075437) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane
PubChem CID145075437
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Nametert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane
SMILESCC.CC1CC(C(=O)C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7.C2H6/c1-10-9-11(7-8-19(10)16(23)26-17(2,3)4)13(20)12-14(21)24-18(5,6)25-15(12)22;1-2/h10-12H,7-9H2,1-6H3;1-2H3
InChIKeyKLXJNIZHLNLSDL-UHFFFAOYSA-N
XLogP3.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane with MolForge

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Related Compounds

1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-methylpiperidine-1-carboxylate
CID 169138133
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate
CID 176636436
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 160752889
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpiperidine-1-carboxylate
CID 119029022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane (CID 145075437) is tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane is CC.CC1CC(C(=O)C2C(=O)OC(C)(C)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane?
The InChIKey is KLXJNIZHLNLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7.C2H6/c1-10-9-11(7-8-19(10)16(23)26-17(2,3)4)13(20)12-14(21)24-18(5,6)25-15(12)22;1-2/h10-12H,7-9H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane?
tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane has a molecular weight of 399.48 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;ethane is sourced from PubChem (CID 145075437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).