tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate

C12H21N3O2 — CID 114703715

IUPACtert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
SMILESCn1cncc1C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-11(2,3)17-10(16)14-12(4,5)9-7-13-8-15(9)6/h7-8H,1-6H3,(H,14,16)
InChIKeyIRXVUBRCNIABIB-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate

tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate (PubChem CID 114703715) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
PubChem CID114703715
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
SMILESCn1cncc1C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-11(2,3)17-10(16)14-12(4,5)9-7-13-8-15(9)6/h7-8H,1-6H3,(H,14,16)
InChIKeyIRXVUBRCNIABIB-UHFFFAOYSA-N
XLogP2.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3-pentylimidazol-4-yl)propan-2-yl]carbamate
CID 114702676
tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
CID 114706880
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
tert-butyl N-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]propan-2-yl]carbamate
CID 166542901
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
CID 177154667
CID 177154667
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyridine-2-carboxylic acid
CID 171652736
tert-butyl N-[2-(3,5-difluorophenyl)propan-2-yl]carbamate
CID 118336731
tert-butyl N-[2-(4-iodophenyl)propan-2-yl]carbamate
CID 133062885
tert-butyl N-[(2R)-2,3-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]butyl]carbamate
CID 129397429
tert-butyl N-[(E)-4-[2-(3-methylimidazol-4-yl)ethylamino]-4-oxobut-2-enyl]carbamate
CID 167793460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate (CID 114703715) is tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate is Cn1cncc1C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate?
The InChIKey is IRXVUBRCNIABIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(2,3)17-10(16)14-12(4,5)9-7-13-8-15(9)6/h7-8H,1-6H3,(H,14,16).
What are the key properties of tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate?
tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate has a molecular weight of 239.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 114703715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).