tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate

C16H29N3O2 — CID 114986323

IUPACtert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)C(C)Cn1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-11(2)12(3)9-19-10-17-8-14(19)13(4)18-15(20)21-16(5,6)7/h8,10-13H,9H2,1-7H3,(H,18,20)/t12?,13-/m0/s1
InChIKeyBJLZYQCHYOHURZ-ABLWVSNPSA-N
MW295.43 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114986323) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114986323
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)C(C)Cn1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-11(2)12(3)9-19-10-17-8-14(19)13(4)18-15(20)21-16(5,6)7/h8,10-13H,9H2,1-7H3,(H,18,20)/t12?,13-/m0/s1
InChIKeyBJLZYQCHYOHURZ-ABLWVSNPSA-N
XLogP3.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[(1S)-1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943808
tert-butyl N-[1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 114707455
tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114707567
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(2-cyclopropylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986351
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate (CID 114986323) is tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate is CC(C)C(C)Cn1cncc1[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is BJLZYQCHYOHURZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-11(2)12(3)9-19-10-17-8-14(19)13(4)18-15(20)21-16(5,6)7/h8,10-13H,9H2,1-7H3,(H,18,20)/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 295.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114986323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).