octyl 2-[methoxycarbonyl(methyl)amino]acetate

C13H25NO4 — CID 91703032

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

About octyl 2-[methoxycarbonyl(methyl)amino]acetate

octyl 2-[methoxycarbonyl(methyl)amino]acetate (PubChem CID 91703032) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is octyl 2-[methoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameoctyl 2-[methoxycarbonyl(methyl)amino]acetate
PubChem CID91703032
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameoctyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C13H25NO4/c1-4-5-6-7-8-9-10-18-12(15)11-14(2)13(16)17-3/h4-11H2,1-3H3
InChIKeyVXHZSGDBUOYAPZ-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

Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
dodecyl-N,N-dimethylaminoacetate
CID 129378
Decyl 2-dimethylaminoacetate
CID 180016
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-
CID 3036597
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-, chloride
CID 11326397
Sbb056687
CID 10427927
Carboxymethyl-dodecoxycarbonyl-dimethylazanium
CID 91083151
Carboxymethyl-decoxycarbonyl-dimethylazanium
CID 91366326

Frequently Asked Questions

What is the IUPAC name of octyl 2-[methoxycarbonyl(methyl)amino]acetate?
The IUPAC name of octyl 2-[methoxycarbonyl(methyl)amino]acetate (CID 91703032) is octyl 2-[methoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for octyl 2-[methoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for octyl 2-[methoxycarbonyl(methyl)amino]acetate is CCCCCCCCOC(=O)CN(C)C(=O)OC.
What is the InChIKey of octyl 2-[methoxycarbonyl(methyl)amino]acetate?
The InChIKey is VXHZSGDBUOYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-5-6-7-8-9-10-18-12(15)11-14(2)13(16)17-3/h4-11H2,1-3H3.
What are the key properties of octyl 2-[methoxycarbonyl(methyl)amino]acetate?
octyl 2-[methoxycarbonyl(methyl)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 octyl 2-[methoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91703032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).