hexyl 2-[methyl(propoxycarbonyl)amino]acetate

C13H25NO4 — CID 91714217

IUPAChexyl 2-[methyl(propoxycarbonyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C13H25NO4/c1-4-6-7-8-10-17-12(15)11-14(3)13(16)18-9-5-2/h4-11H2,1-3H3
InChIKeyABITVDVGJFPEQZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.59
Rot. Bonds9

About hexyl 2-[methyl(propoxycarbonyl)amino]acetate

hexyl 2-[methyl(propoxycarbonyl)amino]acetate (PubChem CID 91714217) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is hexyl 2-[methyl(propoxycarbonyl)amino]acetate.

Molecular Properties

Compound Namehexyl 2-[methyl(propoxycarbonyl)amino]acetate
PubChem CID91714217
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namehexyl 2-[methyl(propoxycarbonyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C13H25NO4/c1-4-6-7-8-10-17-12(15)11-14(3)13(16)18-9-5-2/h4-11H2,1-3H3
InChIKeyABITVDVGJFPEQZ-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hexyl 2-(diethylamino)-2-oxoacetate
CID 3042716
Ethyl n-(ethoxycarbonyl)-n-methylglycinate
CID 265106
N-Acetyl-N-(2-butoxy-2-oxoethyl)glycine butyl ester
CID 90476080
Carboxymethyl-decoxycarbonyl-dimethylazanium
CID 91366326
Heptyl dimethylaminoacetate
CID 129820539
Glycine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91703018
Glycine, N-methyl-N-methoxycarbonyl-, pentadecyl ester
CID 91703019
Glycine, N-methyl-N-methoxycarbonyl-, tetradecyl ester
CID 91703020
Glycine, N-methyl-N-methoxycarbonyl-, hexadecyl ester
CID 91703021
Glycine, N-methyl-N-methoxycarbonyl-, heptadecyl ester
CID 91703022
Glycine, N-methyl-N-methoxycarbonyl-, octadecyl ester
CID 91703023
Glycine, N-methyl-N-methoxycarbonyl-, butyl ester
CID 91703027

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[methyl(propoxycarbonyl)amino]acetate?
The IUPAC name of hexyl 2-[methyl(propoxycarbonyl)amino]acetate (CID 91714217) is hexyl 2-[methyl(propoxycarbonyl)amino]acetate.
What is the SMILES notation for hexyl 2-[methyl(propoxycarbonyl)amino]acetate?
The canonical SMILES for hexyl 2-[methyl(propoxycarbonyl)amino]acetate is CCCCCCOC(=O)CN(C)C(=O)OCCC.
What is the InChIKey of hexyl 2-[methyl(propoxycarbonyl)amino]acetate?
The InChIKey is ABITVDVGJFPEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-6-7-8-10-17-12(15)11-14(3)13(16)18-9-5-2/h4-11H2,1-3H3.
What are the key properties of hexyl 2-[methyl(propoxycarbonyl)amino]acetate?
hexyl 2-[methyl(propoxycarbonyl)amino]acetate has a molecular weight of 259.35 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[methyl(propoxycarbonyl)amino]acetate is sourced from PubChem (CID 91714217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).