tert-butyl 2-(1,1-diethoxyethylamino)acetate

C12H25NO4 — CID 19094648

IUPACtert-butyl 2-(1,1-diethoxyethylamino)acetate
SMILESCCOC(C)(NCC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C12H25NO4/c1-7-15-12(6,16-8-2)13-9-10(14)17-11(3,4)5/h13H,7-9H2,1-6H3
InChIKeyPWYYCFCMZVBHQP-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.66
Rot. Bonds7

About tert-butyl 2-(1,1-diethoxyethylamino)acetate

tert-butyl 2-(1,1-diethoxyethylamino)acetate (PubChem CID 19094648) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is tert-butyl 2-(1,1-diethoxyethylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-diethoxyethylamino)acetate
PubChem CID19094648
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nametert-butyl 2-(1,1-diethoxyethylamino)acetate
SMILESCCOC(C)(NCC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C12H25NO4/c1-7-15-12(6,16-8-2)13-9-10(14)17-11(3,4)5/h13H,7-9H2,1-6H3
InChIKeyPWYYCFCMZVBHQP-UHFFFAOYSA-N
XLogP1.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-methylsulfanylpropan-2-ylamino)acetate
CID 146252161
ethyl 2-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 22080566
tert-butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 20684895
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 2-(methylamino)acetate;hydrochloride
CID 11252350
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483
tert-butyl 2-(2-cyclopropylpropan-2-ylamino)acetate
CID 103949974
tert-butyl 2-(methylamino)acetate;hydron;chloride
CID 45382244
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
tert-butyl 2-formamidoacetate
CID 11469223
tert-butyl propanoate;hydrobromide
CID 172778720
2-methyl-2-[2-(sulfinoamino)acetyl]oxypropane
CID 59035178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1-diethoxyethylamino)acetate?
The IUPAC name of tert-butyl 2-(1,1-diethoxyethylamino)acetate (CID 19094648) is tert-butyl 2-(1,1-diethoxyethylamino)acetate.
What is the SMILES notation for tert-butyl 2-(1,1-diethoxyethylamino)acetate?
The canonical SMILES for tert-butyl 2-(1,1-diethoxyethylamino)acetate is CCOC(C)(NCC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 2-(1,1-diethoxyethylamino)acetate?
The InChIKey is PWYYCFCMZVBHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-7-15-12(6,16-8-2)13-9-10(14)17-11(3,4)5/h13H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-(1,1-diethoxyethylamino)acetate?
tert-butyl 2-(1,1-diethoxyethylamino)acetate has a molecular weight of 247.33 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1-diethoxyethylamino)acetate is sourced from PubChem (CID 19094648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).