tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate

C16H25NO7 — CID 135155413

IUPACtert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(CC(=O)C1C(=O)OC(C)(C)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO7/c1-14(2,3)24-13(21)17-15(4,5)8-9(18)10-11(19)22-16(6,7)23-12(10)20/h10H,8H2,1-7H3,(H,17,21)
InChIKeyUMGMMMQJQUTYSR-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 135155413) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
PubChem CID135155413
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(CC(=O)C1C(=O)OC(C)(C)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO7/c1-14(2,3)24-13(21)17-15(4,5)8-9(18)10-11(19)22-16(6,7)23-12(10)20/h10H,8H2,1-7H3,(H,17,21)
InChIKeyUMGMMMQJQUTYSR-UHFFFAOYSA-N
XLogP1.70
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10907114
butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70252791
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
methyl 3-methyl-3-[[3-methyl-3-[[3-methyl-3-[[3-methyl-3-[[3-methyl-3-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoate
CID 15384249
tert-butyl N-[3-(3-butoxy-4-nitrophenyl)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-1-oxopropan-2-yl]carbamate
CID 160670689
tert-butyl 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)pyrrolidine-2-carboxylate
CID 176636436
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 71907535
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate (CID 135155413) is tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)C1C(=O)OC(C)(C)OC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate?
The InChIKey is UMGMMMQJQUTYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-14(2,3)24-13(21)17-15(4,5)8-9(18)10-11(19)22-16(6,7)23-12(10)20/h10H,8H2,1-7H3,(H,17,21).
What are the key properties of tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135155413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).