4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

C13H23NO4 — CID 91713125

IUPAC4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C13H23NO4/c1-5-8-18-13(16)14(4)10-12(15)17-9-6-7-11(2)3/h5,11H,1,6-10H2,2-4H3
InChIKeyYUGUTAMQLAEDLW-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.22
Rot. Bonds8

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

4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713125) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713125
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C13H23NO4/c1-5-8-18-13(16)14(4)10-12(15)17-9-6-7-11(2)3/h5,11H,1,6-10H2,2-4H3
InChIKeyYUGUTAMQLAEDLW-UHFFFAOYSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.22
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'}

Analyze 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717705
4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91717720
3-methylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863232
4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
CID 91704817
4-methylpentyl 2-[ethyl(2-methoxyethoxycarbonyl)amino]acetate
CID 91723542
ethane;prop-2-enyl N-ethyl-N-methylcarbamate
CID 142891984
bis(4-methylpentyl) heptadecanedioate
CID 87117081
octyl 2-[ethoxycarbonyl(methyl)amino]acetate
CID 91709596
bis(4-methylpentyl) oxalate
CID 6420411
4-methylpentyl 16-methylheptadecanoate
CID 118937191
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
prop-2-enyl N-(5-hydroxypentyl)-N-methylcarbamate
CID 107202841

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713125) is 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is YUGUTAMQLAEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-8-18-13(16)14(4)10-12(15)17-9-6-7-11(2)3/h5,11H,1,6-10H2,2-4H3.
What are the key properties of 4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 257.33 g/mol, XLogP of 2.22, 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(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).