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

C11H17N3O3 — CID 70426577

IUPACtert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc[nH]1
InChIInChI=1S/C11H17N3O3/c1-7(8(15)9-12-5-6-13-9)14-10(16)17-11(2,3)4/h5-7H,1-4H3,(H,12,13)(H,14,16)/t7-/m0/s1
InChIKeyDLHGHFNJGHVOOW-ZETCQYMHSA-N
MW239.27 g/mol
LogP1.51
Rot. Bonds3

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

tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70426577) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID70426577
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc[nH]1
InChIInChI=1S/C11H17N3O3/c1-7(8(15)9-12-5-6-13-9)14-10(16)17-11(2,3)4/h5-7H,1-4H3,(H,12,13)(H,14,16)/t7-/m0/s1
InChIKeyDLHGHFNJGHVOOW-ZETCQYMHSA-N
XLogP1.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl (3S)-3-(1H-imidazol-2-ylmethylamino)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate (CID 70426577) is tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DLHGHFNJGHVOOW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(8(15)9-12-5-6-13-9)14-10(16)17-11(2,3)4/h5-7H,1-4H3,(H,12,13)(H,14,16)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70426577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).