4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate

C13H25NO4 — CID 91714216

IUPAC4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate
SMILESCCCOC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C13H25NO4/c1-5-8-18-13(16)14(4)10-12(15)17-9-6-7-11(2)3/h11H,5-10H2,1-4H3
InChIKeyOROPMVJNLFNQTJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds8

About 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate

4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate (PubChem CID 91714216) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate
PubChem CID91714216
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate
SMILESCCCOC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C13H25NO4/c1-5-8-18-13(16)14(4)10-12(15)17-9-6-7-11(2)3/h11H,5-10H2,1-4H3
InChIKeyOROPMVJNLFNQTJ-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
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 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate (CID 91714216) is 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate is CCCOC(=O)N(C)CC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate?
The InChIKey is OROPMVJNLFNQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-8-18-13(16)14(4)10-12(15)17-9-6-7-11(2)3/h11H,5-10H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate?
4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[methyl(propoxycarbonyl)amino]acetate is sourced from PubChem (CID 91714216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).