ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate

C13H21N3O4 — CID 114704301

IUPACethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-5-19-11(17)8-16-9-14-6-10(16)7-15-12(18)20-13(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,15,18)
InChIKeyHVJWQAJTHVHNIK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate

ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate (PubChem CID 114704301) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
PubChem CID114704301
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nameethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-5-19-11(17)8-16-9-14-6-10(16)7-15-12(18)20-13(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,15,18)
InChIKeyHVJWQAJTHVHNIK-UHFFFAOYSA-N
XLogP1.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate (CID 114704301) is ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate is CCOC(=O)Cn1cncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate?
The InChIKey is HVJWQAJTHVHNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-19-11(17)8-16-9-14-6-10(16)7-15-12(18)20-13(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,15,18).
What are the key properties of ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate?
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate has a molecular weight of 283.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 114704301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).