tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate

C13H23N3O2 — CID 114703682

IUPACtert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-12(2,3)16-9-14-7-10(16)8-15-11(17)18-13(4,5)6/h7,9H,8H2,1-6H3,(H,15,17)
InChIKeySQPTYJCZMZJESO-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate

tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate (PubChem CID 114703682) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
PubChem CID114703682
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-12(2,3)16-9-14-7-10(16)8-15-11(17)18-13(4,5)6/h7,9H,8H2,1-6H3,(H,15,17)
InChIKeySQPTYJCZMZJESO-UHFFFAOYSA-N
XLogP2.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068
tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114706289
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
tert-butyl N-[[3-(1-cyclobutylethyl)imidazol-4-yl]methyl]carbamate
CID 114707891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate (CID 114703682) is tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate?
The InChIKey is SQPTYJCZMZJESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2,3)16-9-14-7-10(16)8-15-11(17)18-13(4,5)6/h7,9H,8H2,1-6H3,(H,15,17).
What are the key properties of tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate?
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 114703682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).