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

C12H23NO4 — CID 91709593

IUPAC4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCOC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C12H23NO4/c1-5-16-12(15)13(4)9-11(14)17-8-6-7-10(2)3/h10H,5-9H2,1-4H3
InChIKeyQQPPHEBQJVKMNB-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.05
Rot. Bonds7

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

4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate (PubChem CID 91709593) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate
PubChem CID91709593
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCOC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C12H23NO4/c1-5-16-12(15)13(4)9-11(14)17-8-6-7-10(2)3/h10H,5-9H2,1-4H3
InChIKeyQQPPHEBQJVKMNB-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.05
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-[ethoxycarbonyl(methyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate (CID 91709593) is 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate is CCOC(=O)N(C)CC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The InChIKey is QQPPHEBQJVKMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-16-12(15)13(4)9-11(14)17-8-6-7-10(2)3/h10H,5-9H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate?
4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate has a molecular weight of 245.32 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[ethoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91709593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).