dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate

C22H32N2O8 — CID 10874088

IUPACdimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(OCC(=O)NC(C)(C)C)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H32N2O8/c1-21(2,3)23-15(25)11-31-17-13(19(27)29-7)9-10-14(20(28)30-8)18(17)32-12-16(26)24-22(4,5)6/h9-10H,11-12H2,1-8H3,(H,23,25)(H,24,26)
InChIKeyGQBWEVRDYJTMHI-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.85
Rot. Bonds8

About dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate

dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate (PubChem CID 10874088) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate
PubChem CID10874088
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Namedimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(OCC(=O)NC(C)(C)C)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H32N2O8/c1-21(2,3)23-15(25)11-31-17-13(19(27)29-7)9-10-14(20(28)30-8)18(17)32-12-16(26)24-22(4,5)6/h9-10H,11-12H2,1-8H3,(H,23,25)(H,24,26)
InChIKeyGQBWEVRDYJTMHI-UHFFFAOYSA-N
XLogP1.85
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
N-tert-butyl-2-(4-ethylphenoxy)acetamide
CID 807221
2-(3-amino-2,6-dimethylphenoxy)-N-tert-butylacetamide
CID 62018129
N-tert-butyl-2-naphthalen-1-yloxyacetamide
CID 954544
N-tert-butyl-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696240
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536168
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-tert-butylacetamide
CID 112614743
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate (CID 10874088) is dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(OCC(=O)NC(C)(C)C)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate?
The InChIKey is GQBWEVRDYJTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-21(2,3)23-15(25)11-31-17-13(19(27)29-7)9-10-14(20(28)30-8)18(17)32-12-16(26)24-22(4,5)6/h9-10H,11-12H2,1-8H3,(H,23,25)(H,24,26).
What are the key properties of dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate?
dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate has a molecular weight of 452.50 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis[2-(tert-butylamino)-2-oxoethoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 10874088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).