tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate

C11H17N3O3 — CID 14061188

IUPACtert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)n1ccnc1
InChIInChI=1S/C11H17N3O3/c1-8(9(15)14-6-5-12-7-14)13-10(16)17-11(2,3)4/h5-8H,1-4H3,(H,13,16)
InChIKeyUOXKDJUFGPGYHU-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate

tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate (PubChem CID 14061188) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate
PubChem CID14061188
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)n1ccnc1
InChIInChI=1S/C11H17N3O3/c1-8(9(15)14-6-5-12-7-14)13-10(16)17-11(2,3)4/h5-8H,1-4H3,(H,13,16)
InChIKeyUOXKDJUFGPGYHU-UHFFFAOYSA-N
XLogP1.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate (CID 14061188) is tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate is CC(NC(=O)OC(C)(C)C)C(=O)n1ccnc1.
What is the InChIKey of tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate?
The InChIKey is UOXKDJUFGPGYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(9(15)14-6-5-12-7-14)13-10(16)17-11(2,3)4/h5-8H,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate?
tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate has a molecular weight of 239.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 14061188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).