tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate

C20H35N3O4 — CID 59282735

IUPACtert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1nccn1CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H35N3O4/c1-18(2,3)23(14-17(25)27-20(7,8)9)12-15-21-10-11-22(15)13-16(24)26-19(4,5)6/h10-11H,12-14H2,1-9H3
InChIKeyTVTJDOZTKIOWNR-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.17
Rot. Bonds6

About tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate

tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate (PubChem CID 59282735) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate
PubChem CID59282735
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Nametert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1nccn1CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H35N3O4/c1-18(2,3)23(14-17(25)27-20(7,8)9)12-15-21-10-11-22(15)13-16(24)26-19(4,5)6/h10-11H,12-14H2,1-9H3
InChIKeyTVTJDOZTKIOWNR-UHFFFAOYSA-N
XLogP3.17
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate (CID 59282735) is tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate is CC(C)(C)OC(=O)CN(Cc1nccn1CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate?
The InChIKey is TVTJDOZTKIOWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-18(2,3)23(14-17(25)27-20(7,8)9)12-15-21-10-11-22(15)13-16(24)26-19(4,5)6/h10-11H,12-14H2,1-9H3.
What are the key properties of tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate?
tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate has a molecular weight of 381.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[tert-butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 59282735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).