tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate

C12H16N2O3 — CID 139558422

IUPACtert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C=O)cnc1C1CC1
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)14-9(7-15)6-13-10(14)8-4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyNGQIVGQLKMAVFB-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate

tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate (PubChem CID 139558422) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
PubChem CID139558422
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C=O)cnc1C1CC1
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)14-9(7-15)6-13-10(14)8-4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyNGQIVGQLKMAVFB-UHFFFAOYSA-N
XLogP2.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
CID 153438038
tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
CID 158601162
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558258
2-cyclopropyl-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558421
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752
tert-butyl (3S)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 162382405
2-cyclopropyl-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558374
tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate
CID 161319013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate (CID 139558422) is tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(C=O)cnc1C1CC1.
What is the InChIKey of tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate?
The InChIKey is NGQIVGQLKMAVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)14-9(7-15)6-13-10(14)8-4-5-8/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate?
tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate is sourced from PubChem (CID 139558422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).