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

C11H17N3O3 — CID 11528833

IUPACtert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate
SMILESC[C@H](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)/t8-/m0/s1
InChIKeyUOXKDJUFGPGYHU-QMMMGPOBSA-N
MW239.28 g/mol
LogP1.44
Rot. Bonds2

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

tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 11528833) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID11528833
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate
SMILESC[C@H](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)/t8-/m0/s1
InChIKeyUOXKDJUFGPGYHU-QMMMGPOBSA-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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Related Compounds

3-(2-Imidazol-1-ylethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 47164586
N-butyl-N'-[3-(1H-imidazol-1-yl)propyl]ethanediamide
CID 565508
tert-butyl (2S)-2-(1H-imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 14061183
tert-butyl N-(1-methyl-1H-imidazol-5-yl)carbamate
CID 545436
(5S)-3-[3-(1H-imidazol-1-yl)propyl]-5-methylimidazolidine-2,4-dione
CID 7068409
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 3494332
tert-butyl 2-amino-1H-imidazole-1-carboxylate
CID 57440768
tert-butyl N-(1,2-dimethyl-1H-imidazol-4-yl)carbamate
CID 86684610
N-butyl-2-imidazol-1-yl-acetamide
CID 44139807
methyl (2S)-2-(imidazole-1-carbonylamino)propanoate
CID 44306017
methyl (2R)-2-(imidazole-1-carbonylamino)-3-methylbutanoate
CID 44306165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate (CID 11528833) is tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)n1ccnc1.
What is the InChIKey of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is UOXKDJUFGPGYHU-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-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-[(2S)-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11528833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).