[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate

C11H17N3O3 — CID 66680498

IUPAC[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate
SMILESCC(=O)OC(Cc1cn(C)cn1)C(N)C(C)=O
InChIInChI=1S/C11H17N3O3/c1-7(15)11(12)10(17-8(2)16)4-9-5-14(3)6-13-9/h5-6,10-11H,4,12H2,1-3H3
InChIKeyIUPCKXCQWVIRFG-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.19
Rot. Bonds5

About [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate

[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate (PubChem CID 66680498) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate
PubChem CID66680498
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate
SMILESCC(=O)OC(Cc1cn(C)cn1)C(N)C(C)=O
InChIInChI=1S/C11H17N3O3/c1-7(15)11(12)10(17-8(2)16)4-9-5-14(3)6-13-9/h5-6,10-11H,4,12H2,1-3H3
InChIKeyIUPCKXCQWVIRFG-UHFFFAOYSA-N
XLogP-0.19
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate?
The IUPAC name of [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate (CID 66680498) is [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate.
What is the SMILES notation for [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate?
The canonical SMILES for [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate is CC(=O)OC(Cc1cn(C)cn1)C(N)C(C)=O.
What is the InChIKey of [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate?
The InChIKey is IUPCKXCQWVIRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(15)11(12)10(17-8(2)16)4-9-5-14(3)6-13-9/h5-6,10-11H,4,12H2,1-3H3.
What are the key properties of [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate?
[3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate has a molecular weight of 239.27 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(1-methylimidazol-4-yl)-4-oxopentan-2-yl] acetate is sourced from PubChem (CID 66680498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).