amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate

C11H22N2O4 — CID 159014627

IUPACamino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate
SMILESCCC(C)(CC(C)(CC)C(=O)ON)OC(N)=O
InChIInChI=1S/C11H22N2O4/c1-5-10(3,8(14)17-13)7-11(4,6-2)16-9(12)15/h5-7,13H2,1-4H3,(H2,12,15)
InChIKeyJSXWZJOMCWHVIU-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.47
Rot. Bonds6

About amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate

amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate (PubChem CID 159014627) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate.

Molecular Properties

Compound Nameamino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate
PubChem CID159014627
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Nameamino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate
SMILESCCC(C)(CC(C)(CC)C(=O)ON)OC(N)=O
InChIInChI=1S/C11H22N2O4/c1-5-10(3,8(14)17-13)7-11(4,6-2)16-9(12)15/h5-7,13H2,1-4H3,(H2,12,15)
InChIKeyJSXWZJOMCWHVIU-UHFFFAOYSA-N
XLogP1.47
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
CID 144536218
[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 166789503
amino 2,2-diamino-3-methylbutanoate
CID 163836250
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
amino 2-amino-2-hydroxybutanoate
CID 175534559
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
[(2S)-2-(dimethylamino)butan-2-yl] carbamate
CID 140545374
2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium
CID 122691983
N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate
CID 19868755

Frequently Asked Questions

What is the IUPAC name of amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate?
The IUPAC name of amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate (CID 159014627) is amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate.
What is the SMILES notation for amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate?
The canonical SMILES for amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate is CCC(C)(CC(C)(CC)C(=O)ON)OC(N)=O.
What is the InChIKey of amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate?
The InChIKey is JSXWZJOMCWHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-5-10(3,8(14)17-13)7-11(4,6-2)16-9(12)15/h5-7,13H2,1-4H3,(H2,12,15).
What are the key properties of amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate?
amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate has a molecular weight of 246.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate is sourced from PubChem (CID 159014627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).