tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate

C12H21N3O2 — CID 114986134

IUPACtert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
SMILESCCn1cncc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-6-15-8-13-7-10(15)9(2)14-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,14,16)/t9-/m1/s1
InChIKeyCEMYHXFQNYNYHO-SECBINFHSA-N
MW239.32 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate (PubChem CID 114986134) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
PubChem CID114986134
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
SMILESCCn1cncc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-6-15-8-13-7-10(15)9(2)14-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,14,16)/t9-/m1/s1
InChIKeyCEMYHXFQNYNYHO-SECBINFHSA-N
XLogP2.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[(1S)-1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943808
tert-butyl N-[(1S)-1-[3-[2-[ethyl(methyl)amino]ethyl]imidazol-4-yl]ethyl]carbamate
CID 114986278
tert-butyl N-[1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 114707455
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[1-[3-(4-methoxybutyl)imidazol-4-yl]ethyl]carbamate
CID 114704717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate (CID 114986134) is tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate is CCn1cncc1[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate?
The InChIKey is CEMYHXFQNYNYHO-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-15-8-13-7-10(15)9(2)14-11(16)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,14,16)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate has a molecular weight of 239.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 114986134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).