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

C13H21N3O3 — CID 170928614

IUPACtert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)n1ccnc1
InChIInChI=1S/C13H21N3O3/c1-5-6-10(11(17)16-8-7-14-9-16)15-12(18)19-13(2,3)4/h7-10H,5-6H2,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyNYJQEKSSQZBWGB-JTQLQIEISA-N
MW267.33 g/mol
LogP2.22
Rot. Bonds4

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

tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate (PubChem CID 170928614) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
PubChem CID170928614
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)n1ccnc1
InChIInChI=1S/C13H21N3O3/c1-5-6-10(11(17)16-8-7-14-9-16)15-12(18)19-13(2,3)4/h7-10H,5-6H2,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyNYJQEKSSQZBWGB-JTQLQIEISA-N
XLogP2.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(carbamoylamino)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 175186155
tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate
CID 162057362
tert-butyl N-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate
CID 11555010
tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10571966
tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
tert-butyl N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865
1-imidazol-1-yl-2-sulfanyloctan-1-one
CID 169101743
tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-2-yl]carbamate
CID 116849888
tert-butyl N-[(2S)-1-[tert-butyl(hydroxy)amino]-1-oxopentan-2-yl]carbamate
CID 91015217
tert-butyl N-imidazol-1-ylcarbamate
CID 67503265
tert-butyl N-[(2S)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118551752
tert-butyl N-[(2R)-1-[(2R)-3-methoxy-5-methylidene-2-(2-methylpropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]carbamate
CID 118551750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate (CID 170928614) is tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate is CCC[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-oxopentan-2-yl]carbamate?
The InChIKey is NYJQEKSSQZBWGB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-6-10(11(17)16-8-7-14-9-16)15-12(18)19-13(2,3)4/h7-10H,5-6H2,1-4H3,(H,15,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate has a molecular weight of 267.33 g/mol, XLogP of 2.22, 4 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-oxopentan-2-yl]carbamate is sourced from PubChem (CID 170928614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).