pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate

C13H23NO4 — CID 91717704

IUPACpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyXFKXAUYUINCSSC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.36
Rot. Bonds8

About pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate

pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate (PubChem CID 91717704) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namepentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
PubChem CID91717704
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namepentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyXFKXAUYUINCSSC-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The IUPAC name of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate (CID 91717704) is pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate.
What is the SMILES notation for pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The canonical SMILES for pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate is C=CCOC(=O)N(C)C(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The InChIKey is XFKXAUYUINCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h6,11H,2,5,7-10H2,1,3-4H3.
What are the key properties of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate has a molecular weight of 257.33 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91717704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).