heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

C14H25NO4 — CID 91713127

IUPACheptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-4-6-7-8-9-11-18-13(16)12-15(3)14(17)19-10-5-2/h5H,2,4,6-12H2,1,3H3
InChIKeyMIJBJBIEKIBXBZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.75
Rot. Bonds10

About heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713127) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713127
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameheptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCC
InChIInChI=1S/C14H25NO4/c1-4-6-7-8-9-11-18-13(16)12-15(3)14(17)19-10-5-2/h5H,2,4,6-12H2,1,3H3
InChIKeyMIJBJBIEKIBXBZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glycine, N-methyl-N-allyloxycarbonyl-, ethyl ester
CID 64282787
Glycine, N-methyl-N-allyloxycarbonyl-, isobutyl ester
CID 91713123
Glycine, N-methyl-N-allyloxycarbonyl-, pentyl ester
CID 91713124
Glycine, N-methyl-N-allyloxycarbonyl-, isohexyl ester
CID 91713125
Glycine, N-methyl-N-allyloxycarbonyl-, hexyl ester
CID 91713126
Glycine, N-methyl-N-allyloxycarbonyl-, octyl ester
CID 91713128
Glycine, N-methyl-N-allyloxycarbonyl-, nonyl ester
CID 91713129
Glycine, N-methyl-N-allyloxycarbonyl-, decyl ester
CID 91713130
Glycine, N-methyl-N-allyloxycarbonyl-, undecyl ester
CID 91713159
Glycine, N-methyl-N-allyloxycarbonyl-, dodecyl ester
CID 91713160
Glycine, N-methyl-N-allyloxycarbonyl-, tetradecyl ester
CID 91713161
Glycine, N-methyl-N-allyloxycarbonyl-, hexadecyl ester
CID 91713162

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713127) is heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is MIJBJBIEKIBXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-6-7-8-9-11-18-13(16)12-15(3)14(17)19-10-5-2/h5H,2,4,6-12H2,1,3H3.
What are the key properties of heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 271.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).