heptyl 2-[ethoxycarbonyl(methyl)amino]acetate

C13H25NO4 — CID 91709591

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

About heptyl 2-[ethoxycarbonyl(methyl)amino]acetate

heptyl 2-[ethoxycarbonyl(methyl)amino]acetate (PubChem CID 91709591) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is heptyl 2-[ethoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[ethoxycarbonyl(methyl)amino]acetate
PubChem CID91709591
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameheptyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-4-6-7-8-9-10-18-12(15)11-14(3)13(16)17-5-2/h4-11H2,1-3H3
InChIKeyVDXZRNIVSLJHTH-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'}

Analyze heptyl 2-[ethoxycarbonyl(methyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Decyl 2-dimethylaminoacetate
CID 180016
Carboxymethyl-dodecoxycarbonyl-dimethylazanium
CID 91083151
Carboxymethyl-decoxycarbonyl-dimethylazanium
CID 91366326
Heptyl diethylaminoacetate
CID 129820516
Heptyl dimethylaminoacetate
CID 129820539
Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91709718
(Carboxymethyl)trimethylammonium chloride ester with 1-octanol
CID 12573178
Sarcosine, N-isobutyryl-, heptyl ester
CID 91692178
Glycine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91703018

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The IUPAC name of heptyl 2-[ethoxycarbonyl(methyl)amino]acetate (CID 91709591) is heptyl 2-[ethoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for heptyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for heptyl 2-[ethoxycarbonyl(methyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)OCC.
What is the InChIKey of heptyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The InChIKey is VDXZRNIVSLJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-6-7-8-9-10-18-12(15)11-14(3)13(16)17-5-2/h4-11H2,1-3H3.
What are the key properties of heptyl 2-[ethoxycarbonyl(methyl)amino]acetate?
heptyl 2-[ethoxycarbonyl(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 heptyl 2-[ethoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91709591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).