heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate

C14H25NO4 — CID 91713174

IUPACheptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-5-7-8-9-10-11-19-13(16)12(3)15(4)14(17)18-6-2/h6,12H,2,5,7-11H2,1,3-4H3
InChIKeyHDGWWKCTVGFFLH-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.10
Rot. Bonds9

About heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate

heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate (PubChem CID 91713174) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
PubChem CID91713174
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameheptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-5-7-8-9-10-11-19-13(16)12(3)15(4)14(17)18-6-2/h6,12H,2,5,7-11H2,1,3-4H3
InChIKeyHDGWWKCTVGFFLH-UHFFFAOYSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91709718
Glycine, N-methyl-N-methoxycarbonyl-, heptyl ester
CID 91703031
Glycine, N-methyl-N-methoxycarbonyl-, octyl ester
CID 91703032
Glycine, N-methyl-N-methoxycarbonyl-, nonyl ester
CID 91703033
Glycine, N-methyl-N-methoxycarbonyl-, decyl ester
CID 91703034
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, butyl ester
CID 91703065
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, hexyl ester
CID 91703066
Glycine, N-methyl-N-ethoxycarbonyl-, heptyl ester
CID 91709591
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, octyl ester
CID 91713199
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91713200
Glycine, N-methyl-n-propoxycarbonyl-, heptyl ester
CID 91714218
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91714346

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate (CID 91713174) is heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate is C=COC(=O)N(C)C(C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The InChIKey is HDGWWKCTVGFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-7-8-9-10-11-19-13(16)12(3)15(4)14(17)18-6-2/h6,12H,2,5,7-11H2,1,3-4H3.
What are the key properties of heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate has a molecular weight of 271.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[ethenoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91713174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).