methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C13H19N3O4 — CID 119054918

IUPACmethyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC1c1cnc[nH]1
InChIInChI=1S/C13H19N3O4/c1-12(2,3)20-11(18)16-13(10(17)19-4)5-8(13)9-6-14-7-15-9/h6-8H,5H2,1-4H3,(H,14,15)(H,16,18)
InChIKeyVUYIUYOXVUMQSM-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.33
Rot. Bonds3

About methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 119054918) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID119054918
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC1c1cnc[nH]1
InChIInChI=1S/C13H19N3O4/c1-12(2,3)20-11(18)16-13(10(17)19-4)5-8(13)9-6-14-7-15-9/h6-8H,5H2,1-4H3,(H,14,15)(H,16,18)
InChIKeyVUYIUYOXVUMQSM-UHFFFAOYSA-N
XLogP1.33
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl N-[1-acetyl-2-(1H-imidazol-5-yl)cyclopropyl]carbamate
CID 143339671
trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate
CID 129418529
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 147520951
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
methyl 2-[bromo(tritio)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10892268
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 119054918) is methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC1c1cnc[nH]1.
What is the InChIKey of methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is VUYIUYOXVUMQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-12(2,3)20-11(18)16-13(10(17)19-4)5-8(13)9-6-14-7-15-9/h6-8H,5H2,1-4H3,(H,14,15)(H,16,18).
What are the key properties of methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 119054918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).