2-(methylcarbamoyloxy)ethyl 2-methylbutanoate

C9H17NO4 — CID 160943792

IUPAC2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)NC
InChIInChI=1S/C9H17NO4/c1-4-7(2)8(11)13-5-6-14-9(12)10-3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeySUVRQYBUFVQFSX-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.93
Rot. Bonds5

About 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate

2-(methylcarbamoyloxy)ethyl 2-methylbutanoate (PubChem CID 160943792) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
PubChem CID160943792
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)NC
InChIInChI=1S/C9H17NO4/c1-4-7(2)8(11)13-5-6-14-9(12)10-3/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeySUVRQYBUFVQFSX-UHFFFAOYSA-N
XLogP0.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
3-methylpentyl 2-methylbutanoate
CID 3019319
2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 59137886
ethane;propyl N-methylcarbamate
CID 142560404
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
CID 118673005
3-cyanobutyl 2-methylbutanoate
CID 58676069

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate?
The IUPAC name of 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate (CID 160943792) is 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOC(=O)NC.
What is the InChIKey of 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate?
The InChIKey is SUVRQYBUFVQFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-7(2)8(11)13-5-6-14-9(12)10-3/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate?
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate has a molecular weight of 203.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoyloxy)ethyl 2-methylbutanoate is sourced from PubChem (CID 160943792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).