tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate

C30H47N5O7 — CID 158601162

IUPACtert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
SMILESCN(Cc1cnc(C2CC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COc1cnc(C2CC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O4.C12H18N2O3/c1-17(2,3)24-15(22)20(7)11-13-10-19-14(12-8-9-12)21(13)16(23)25-18(4,5)6;1-12(2,3)17-11(15)14-9(16-4)7-13-10(14)8-5-6-8/h10,12H,8-9,11H2,1-7H3;7-8H,5-6H2,1-4H3
InChIKeyHVQRMCPABBVBFN-UHFFFAOYSA-N
MW589.73 g/mol
LogP6.46
Rot. Bonds5

About tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate

tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate (PubChem CID 158601162) has the molecular formula C30H47N5O7 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
PubChem CID158601162
Molecular FormulaC30H47N5O7
Molecular Weight589.73 g/mol
Exact Mass589.35
IUPAC Nametert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
SMILESCN(Cc1cnc(C2CC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COc1cnc(C2CC2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O4.C12H18N2O3/c1-17(2,3)24-15(22)20(7)11-13-10-19-14(12-8-9-12)21(13)16(23)25-18(4,5)6;1-12(2,3)17-11(15)14-9(16-4)7-13-10(14)8-5-6-8/h10,12H,8-9,11H2,1-7H3;7-8H,5-6H2,1-4H3
InChIKeyHVQRMCPABBVBFN-UHFFFAOYSA-N
XLogP6.46
TPSA127.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558258
tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
CID 153438038
2-cyclopropyl-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558421
tert-butyl 4-bromo-2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
CID 139574399
2-cyclopropyl-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558374
tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
CID 139558422
tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane
CID 159128212
tert-butyl N-[[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
CID 124567167
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
CID 164881466
tert-butyl 5-ethyl-2-methylimidazole-1-carboxylate
CID 59476393
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate is CN(Cc1cnc(C2CC2)n1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COc1cnc(C2CC2)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate?
The InChIKey is HVQRMCPABBVBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.C12H18N2O3/c1-17(2,3)24-15(22)20(7)11-13-10-19-14(12-8-9-12)21(13)16(23)25-18(4,5)6;1-12(2,3)17-11(15)14-9(16-4)7-13-10(14)8-5-6-8/h10,12H,8-9,11H2,1-7H3;7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate?
tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate has a molecular weight of 589.73 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-5-methoxyimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate is sourced from PubChem (CID 158601162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).