tert-butyl 2-(2-aminoimidazol-1-yl)acetate

C9H15N3O2 — CID 151879591

IUPACtert-butyl 2-(2-aminoimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccnc1N
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-7(13)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3,(H2,10,11)
InChIKeySOKUIKQZDPRIAC-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.81
Rot. Bonds2

About tert-butyl 2-(2-aminoimidazol-1-yl)acetate

tert-butyl 2-(2-aminoimidazol-1-yl)acetate (PubChem CID 151879591) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is tert-butyl 2-(2-aminoimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminoimidazol-1-yl)acetate
PubChem CID151879591
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nametert-butyl 2-(2-aminoimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccnc1N
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-7(13)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3,(H2,10,11)
InChIKeySOKUIKQZDPRIAC-UHFFFAOYSA-N
XLogP0.81
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminoimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-aminoimidazol-1-yl)acetate (CID 151879591) is tert-butyl 2-(2-aminoimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-aminoimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-aminoimidazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1ccnc1N.
What is the InChIKey of tert-butyl 2-(2-aminoimidazol-1-yl)acetate?
The InChIKey is SOKUIKQZDPRIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)14-7(13)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3,(H2,10,11).
What are the key properties of tert-butyl 2-(2-aminoimidazol-1-yl)acetate?
tert-butyl 2-(2-aminoimidazol-1-yl)acetate has a molecular weight of 197.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminoimidazol-1-yl)acetate is sourced from PubChem (CID 151879591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).