(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate

C12H25NO3 — CID 123605163

IUPAC(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate
SMILESCCC(C)(CC)ONOC(=O)C(C)(C)CC
InChIInChI=1S/C12H25NO3/c1-7-11(4,5)10(14)15-13-16-12(6,8-2)9-3/h13H,7-9H2,1-6H3
InChIKeyXVCAGANDTRUEHV-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.98
Rot. Bonds7

About (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate

(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate (PubChem CID 123605163) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate
PubChem CID123605163
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate
SMILESCCC(C)(CC)ONOC(=O)C(C)(C)CC
InChIInChI=1S/C12H25NO3/c1-7-11(4,5)10(14)15-13-16-12(6,8-2)9-3/h13H,7-9H2,1-6H3
InChIKeyXVCAGANDTRUEHV-UHFFFAOYSA-N
XLogP2.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
2,2-dimethylbutaneperoxoate
CID 171460044
(cyclohexylsulfonylamino) 2,2-dimethylbutanoate
CID 59502986
iodomethyl 2,2-dimethylbutanoate
CID 14459667
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040
ethyl 2,2-dimethylbutanoate
CID 20744002
acetyl 2,2-dimethylbutaneperoxoate
CID 134215753
[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate
CID 126565313
[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463
2-[4-(dimethylamino)phenyl]propan-2-yl 2,2-dimethylbutanoate
CID 20813215

Frequently Asked Questions

What is the IUPAC name of (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate?
The IUPAC name of (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate (CID 123605163) is (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate?
The canonical SMILES for (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate is CCC(C)(CC)ONOC(=O)C(C)(C)CC.
What is the InChIKey of (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate?
The InChIKey is XVCAGANDTRUEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-7-11(4,5)10(14)15-13-16-12(6,8-2)9-3/h13H,7-9H2,1-6H3.
What are the key properties of (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate?
(3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate has a molecular weight of 231.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpentan-3-yloxyamino) 2,2-dimethylbutanoate is sourced from PubChem (CID 123605163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).