ethyl 3-[butoxycarbonyl(butyl)amino]butanoate

C15H29NO4 — CID 134521107

IUPACethyl 3-[butoxycarbonyl(butyl)amino]butanoate
SMILESCCCCOC(=O)N(CCCC)C(C)CC(=O)OCC
InChIInChI=1S/C15H29NO4/c1-5-8-10-16(15(18)20-11-9-6-2)13(4)12-14(17)19-7-3/h13H,5-12H2,1-4H3
InChIKeySFXFGDXUUFHVOD-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.37
Rot. Bonds10

About ethyl 3-[butoxycarbonyl(butyl)amino]butanoate

ethyl 3-[butoxycarbonyl(butyl)amino]butanoate (PubChem CID 134521107) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 3-[butoxycarbonyl(butyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[butoxycarbonyl(butyl)amino]butanoate
PubChem CID134521107
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameethyl 3-[butoxycarbonyl(butyl)amino]butanoate
SMILESCCCCOC(=O)N(CCCC)C(C)CC(=O)OCC
InChIInChI=1S/C15H29NO4/c1-5-8-10-16(15(18)20-11-9-6-2)13(4)12-14(17)19-7-3/h13H,5-12H2,1-4H3
InChIKeySFXFGDXUUFHVOD-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.37
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 ethyl 3-[butoxycarbonyl(butyl)amino]butanoate?
The IUPAC name of ethyl 3-[butoxycarbonyl(butyl)amino]butanoate (CID 134521107) is ethyl 3-[butoxycarbonyl(butyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[butoxycarbonyl(butyl)amino]butanoate?
The canonical SMILES for ethyl 3-[butoxycarbonyl(butyl)amino]butanoate is CCCCOC(=O)N(CCCC)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[butoxycarbonyl(butyl)amino]butanoate?
The InChIKey is SFXFGDXUUFHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-5-8-10-16(15(18)20-11-9-6-2)13(4)12-14(17)19-7-3/h13H,5-12H2,1-4H3.
What are the key properties of ethyl 3-[butoxycarbonyl(butyl)amino]butanoate?
ethyl 3-[butoxycarbonyl(butyl)amino]butanoate has a molecular weight of 287.40 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butoxycarbonyl(butyl)amino]butanoate is sourced from PubChem (CID 134521107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).