heptyl 2-[methoxycarbonyl(methyl)amino]acetate

C12H23NO4 — CID 91703031

IUPACheptyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C12H23NO4/c1-4-5-6-7-8-9-17-11(14)10-13(2)12(15)16-3/h4-10H2,1-3H3
InChIKeyVGVUAFYQYPTAOO-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.20
Rot. Bonds8

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

heptyl 2-[methoxycarbonyl(methyl)amino]acetate (PubChem CID 91703031) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is heptyl 2-[methoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[methoxycarbonyl(methyl)amino]acetate
PubChem CID91703031
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameheptyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C12H23NO4/c1-4-5-6-7-8-9-17-11(14)10-13(2)12(15)16-3/h4-10H2,1-3H3
InChIKeyVGVUAFYQYPTAOO-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methoxycarbonyl(methyl)amino]acetate?
The IUPAC name of heptyl 2-[methoxycarbonyl(methyl)amino]acetate (CID 91703031) is heptyl 2-[methoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for heptyl 2-[methoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for heptyl 2-[methoxycarbonyl(methyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)OC.
What is the InChIKey of heptyl 2-[methoxycarbonyl(methyl)amino]acetate?
The InChIKey is VGVUAFYQYPTAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-5-6-7-8-9-17-11(14)10-13(2)12(15)16-3/h4-10H2,1-3H3.
What are the key properties of heptyl 2-[methoxycarbonyl(methyl)amino]acetate?
heptyl 2-[methoxycarbonyl(methyl)amino]acetate has a molecular weight of 245.32 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91703031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).