tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate

C16H25NO7 — CID 171467689

IUPACtert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate
SMILESCC(C)(C)NC(=O)CC1OC(=O)C(CC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C16H25NO7/c1-15(2,3)17-11(18)7-9-13(20)23-10(14(21)22-9)8-12(19)24-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyDMDMWASDYKNPFH-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.86
Rot. Bonds4

About tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate

tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate (PubChem CID 171467689) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate
PubChem CID171467689
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Nametert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate
SMILESCC(C)(C)NC(=O)CC1OC(=O)C(CC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C16H25NO7/c1-15(2,3)17-11(18)7-9-13(20)23-10(14(21)22-9)8-12(19)24-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyDMDMWASDYKNPFH-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
N-tert-butyl-2-(3-oxocyclobutyl)acetamide
CID 121208376
tert-butyl 2-[(4S)-2-hydroxy-5-oxo-1,3-oxazolidin-4-yl]acetate
CID 59561906
tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
CID 142258058
tert-butyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 142751695
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
tert-butyl 2-[1-[2-(methylamino)-2-oxoethyl]-4-oxoazetidin-2-yl]acetate
CID 13228405
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 2-formamidoacetate
CID 11469223
tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
CID 134167886
tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate
CID 141113775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate (CID 171467689) is tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate is CC(C)(C)NC(=O)CC1OC(=O)C(CC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate?
The InChIKey is DMDMWASDYKNPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7/c1-15(2,3)17-11(18)7-9-13(20)23-10(14(21)22-9)8-12(19)24-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate?
tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate has a molecular weight of 343.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate is sourced from PubChem (CID 171467689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).