ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate

C13H25NO4 — CID 134521646

IUPACethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
SMILESCCOC(=O)CC(C)N(CC(C)C)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-6-17-12(15)8-11(5)14(9-10(3)4)13(16)18-7-2/h10-11H,6-9H2,1-5H3
InChIKeyVJVNHQDHAILPDB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds7

About ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate

ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate (PubChem CID 134521646) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
PubChem CID134521646
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
SMILESCCOC(=O)CC(C)N(CC(C)C)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-6-17-12(15)8-11(5)14(9-10(3)4)13(16)18-7-2/h10-11H,6-9H2,1-5H3
InChIKeyVJVNHQDHAILPDB-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate?
The IUPAC name of ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate (CID 134521646) is ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate?
The canonical SMILES for ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate is CCOC(=O)CC(C)N(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate?
The InChIKey is VJVNHQDHAILPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-17-12(15)8-11(5)14(9-10(3)4)13(16)18-7-2/h10-11H,6-9H2,1-5H3.
What are the key properties of ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate?
ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate is sourced from PubChem (CID 134521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).