tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C14H23N3O3 — CID 142572844

IUPACtert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC(C)(C)C(=O)N1
InChIInChI=1S/C14H23N3O3/c1-13(2,3)20-12(19)17-8-6-7-9(17)10-15-11(18)14(4,5)16-10/h9H,6-8H2,1-5H3,(H,15,16,18)
InChIKeyKHDBPZFDEYFUCD-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 142572844) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID142572844
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nametert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC(C)(C)C(=O)N1
InChIInChI=1S/C14H23N3O3/c1-13(2,3)20-12(19)17-8-6-7-9(17)10-15-11(18)14(4,5)16-10/h9H,6-8H2,1-5H3,(H,15,16,18)
InChIKeyKHDBPZFDEYFUCD-UHFFFAOYSA-N
XLogP1.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(5-bromo-4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67522782
tert-butyl (2S)-2-(4,5-dihydro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70825328
tert-butyl N-[1-(ethylamino)-1-methyliminopentan-2-yl]-N-methylcarbamate
CID 123848410
tert-butyl 2-(N'-propylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 123881518
tert-butyl (2S)-2-(N-ethyl-N,N'-dimethylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 129239341
tert-butyl (2S)-2-(N-butan-2-yl-N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 129239380
tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 129239441
tert-butyl (2S)-2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 129239443
tert-butyl (2S)-2-(N'-propan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 135270864
tert-butyl 2-(N'-methylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 144008062
tert-butyl (2S)-2-(N'-butan-2-ylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 147025424
tert-butyl (2S)-2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate
CID 153670894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 142572844) is tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1=NC(C)(C)C(=O)N1.
What is the InChIKey of tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KHDBPZFDEYFUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-13(2,3)20-12(19)17-8-6-7-9(17)10-15-11(18)14(4,5)16-10/h9H,6-8H2,1-5H3,(H,15,16,18).
What are the key properties of tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142572844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).