ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate

C14H25NO6 — CID 15696583

IUPACethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
SMILESCCOC(=O)CCN(C(=O)OCC)C(C)CC(=O)OCC
InChIInChI=1S/C14H25NO6/c1-5-19-12(16)8-9-15(14(18)21-7-3)11(4)10-13(17)20-6-2/h11H,5-10H2,1-4H3
InChIKeyNKNJWZAEVLEATN-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.74
Rot. Bonds9

About ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate

ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate (PubChem CID 15696583) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
PubChem CID15696583
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nameethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
SMILESCCOC(=O)CCN(C(=O)OCC)C(C)CC(=O)OCC
InChIInChI=1S/C14H25NO6/c1-5-19-12(16)8-9-15(14(18)21-7-3)11(4)10-13(17)20-6-2/h11H,5-10H2,1-4H3
InChIKeyNKNJWZAEVLEATN-UHFFFAOYSA-N
XLogP1.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[amino(butan-2-yl)amino]propanoate
CID 156543048
ethyl 3-[2-methoxyethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 113330781
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
CID 59018172
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86638107
ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
ethyl 3-[hydroxy(oxido)amino]propanoate
CID 163126069
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 3-[bis(3-methylbutyl)amino]butanoate
CID 107870305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
The IUPAC name of ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate (CID 15696583) is ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
The canonical SMILES for ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate is CCOC(=O)CCN(C(=O)OCC)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
The InChIKey is NKNJWZAEVLEATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-5-19-12(16)8-9-15(14(18)21-7-3)11(4)10-13(17)20-6-2/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate?
ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate has a molecular weight of 303.36 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate is sourced from PubChem (CID 15696583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).