tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate

C13H23N3O2 — CID 114703505

IUPACtert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
SMILESCCC(C)n1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-10(2)16-9-14-7-11(16)8-15-12(17)18-13(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,15,17)
InChIKeyPOAHNIIQBVQCGP-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate

tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate (PubChem CID 114703505) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
PubChem CID114703505
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
SMILESCCC(C)n1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-10(2)16-9-14-7-11(16)8-15-12(17)18-13(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,15,17)
InChIKeyPOAHNIIQBVQCGP-UHFFFAOYSA-N
XLogP2.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114706289
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068
tert-butyl N-[[3-(1-cyclobutylethyl)imidazol-4-yl]methyl]carbamate
CID 114707891
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
tert-butyl N-[2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]imidazol-4-yl]ethyl]carbamate
CID 104952166
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125
tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
CID 129397429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate (CID 114703505) is tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate is CCC(C)n1cncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate?
The InChIKey is POAHNIIQBVQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-10(2)16-9-14-7-11(16)8-15-12(17)18-13(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate?
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 114703505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).