2-methylbutyl 2-aminooxypropanoate

C8H17NO3 — CID 178072336

IUPAC2-methylbutyl 2-aminooxypropanoate
SMILESCCC(C)COC(=O)C(C)ON
InChIInChI=1S/C8H17NO3/c1-4-6(2)5-11-8(10)7(3)12-9/h6-7H,4-5,9H2,1-3H3
InChIKeyLTLNVQOCFGYCIP-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.85
Rot. Bonds5

About 2-methylbutyl 2-aminooxypropanoate

2-methylbutyl 2-aminooxypropanoate (PubChem CID 178072336) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-methylbutyl 2-aminooxypropanoate.

Molecular Properties

Compound Name2-methylbutyl 2-aminooxypropanoate
PubChem CID178072336
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-methylbutyl 2-aminooxypropanoate
SMILESCCC(C)COC(=O)C(C)ON
InChIInChI=1S/C8H17NO3/c1-4-6(2)5-11-8(10)7(3)12-9/h6-7H,4-5,9H2,1-3H3
InChIKeyLTLNVQOCFGYCIP-UHFFFAOYSA-N
XLogP0.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.85
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

2-methylbutyl acetate
CID 90958828
methane;2-methylbutyl acetate
CID 160631044
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
2-methylbutyl N-propan-2-ylcarbamate
CID 89228624
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2,2-dimethylpropyl 2-methylbutyl carbonate
CID 91695775
2-methylbutyl 2-methylidenebutanoate
CID 57090354
2-methylbutyl 3,3,3-trifluoro-2-methoxypropanoate
CID 54012114
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
(2S)-2-[(2S)-2-methylbutoxy]propanoic acid
CID 150908774

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-aminooxypropanoate?
The IUPAC name of 2-methylbutyl 2-aminooxypropanoate (CID 178072336) is 2-methylbutyl 2-aminooxypropanoate.
What is the SMILES notation for 2-methylbutyl 2-aminooxypropanoate?
The canonical SMILES for 2-methylbutyl 2-aminooxypropanoate is CCC(C)COC(=O)C(C)ON.
What is the InChIKey of 2-methylbutyl 2-aminooxypropanoate?
The InChIKey is LTLNVQOCFGYCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-4-6(2)5-11-8(10)7(3)12-9/h6-7H,4-5,9H2,1-3H3.
What are the key properties of 2-methylbutyl 2-aminooxypropanoate?
2-methylbutyl 2-aminooxypropanoate has a molecular weight of 175.23 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-aminooxypropanoate is sourced from PubChem (CID 178072336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).