hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate

C15H25NO4 — CID 91721414

IUPAChexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCC
InChIInChI=1S/C15H25NO4/c1-5-7-9-10-12-19-14(17)13(3)16(4)15(18)20-11-8-6-2/h13H,5,7,9-12H2,1-4H3
InChIKeyXNFCPAALCITZOP-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.59
Rot. Bonds8

About hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate

hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (PubChem CID 91721414) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
PubChem CID91721414
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namehexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
SMILESCC#CCOC(=O)N(C)C(C)C(=O)OCCCCCC
InChIInChI=1S/C15H25NO4/c1-5-7-9-10-12-19-14(17)13(3)16(4)15(18)20-11-8-6-2/h13H,5,7,9-12H2,1-4H3
InChIKeyXNFCPAALCITZOP-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate (CID 91721414) is hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is CC#CCOC(=O)N(C)C(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
The InChIKey is XNFCPAALCITZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-7-9-10-12-19-14(17)13(3)16(4)15(18)20-11-8-6-2/h13H,5,7,9-12H2,1-4H3.
What are the key properties of hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate?
hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate has a molecular weight of 283.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91721414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).