[methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate

C15H29NO4 — CID 123135707

IUPAC[methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate
SMILESCC(C(=O)ON(C)OC(=O)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO4/c1-10(14(3,4)5)12(17)19-16(9)20-13(18)11(2)15(6,7)8/h10-11H,1-9H3
InChIKeyQHQUNYPUXNSVRP-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.20
Rot. Bonds4

About [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate

[methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate (PubChem CID 123135707) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate
PubChem CID123135707
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name[methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate
SMILESCC(C(=O)ON(C)OC(=O)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H29NO4/c1-10(14(3,4)5)12(17)19-16(9)20-13(18)11(2)15(6,7)8/h10-11H,1-9H3
InChIKeyQHQUNYPUXNSVRP-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
(2R)-2,3,3-trimethylbutanamide
CID 11579125
(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
CID 143175420
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
CID 58882718
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-ethoxyethyl 2,3,3-trimethylbutanoate
CID 87160003
1-[(dimethylamino)methoxy]-3,4,4-trimethylpentan-2-one
CID 58646992
2,3,3-trimethylbutanoate
CID 18945621
N-[2-(carbamoylamino)ethyl]-N,2,3,3-tetramethylbutanamide
CID 143855436
(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate
CID 123610766
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027

Frequently Asked Questions

What is the IUPAC name of [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate?
The IUPAC name of [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate (CID 123135707) is [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate.
What is the SMILES notation for [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate?
The canonical SMILES for [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate is CC(C(=O)ON(C)OC(=O)C(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate?
The InChIKey is QHQUNYPUXNSVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-10(14(3,4)5)12(17)19-16(9)20-13(18)11(2)15(6,7)8/h10-11H,1-9H3.
What are the key properties of [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate?
[methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate has a molecular weight of 287.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(2,3,3-trimethylbutanoyloxy)amino] 2,3,3-trimethylbutanoate is sourced from PubChem (CID 123135707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).