tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate

C15H25NO7 — CID 142661565

IUPACtert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7/c1-6-21-13(19)9-16(10-14(20)22-7-2)11(17)8-12(18)23-15(3,4)5/h6-10H2,1-5H3
InChIKeyKIWJBMABJWATAI-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.67
Rot. Bonds8

About tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate

tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate (PubChem CID 142661565) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
PubChem CID142661565
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7/c1-6-21-13(19)9-16(10-14(20)22-7-2)11(17)8-12(18)23-15(3,4)5/h6-10H2,1-5H3
InChIKeyKIWJBMABJWATAI-UHFFFAOYSA-N
XLogP0.67
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 10245600
ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973
ethyl 2-[tert-butylcarbamoyl(ethyl)amino]acetate
CID 61012269
2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 55002388
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
methyl 2-[ethoxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate (CID 142661565) is tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate is CCOC(=O)CN(CC(=O)OCC)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
The InChIKey is KIWJBMABJWATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-21-13(19)9-16(10-14(20)22-7-2)11(17)8-12(18)23-15(3,4)5/h6-10H2,1-5H3.
What are the key properties of tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate has a molecular weight of 331.37 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate is sourced from PubChem (CID 142661565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).