(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C120H139N13O28 — CID 157055175

IUPAC(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)C(C)(C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1.COC(=O)[C@@H](C)COC(=O)c1cccn1[C@H](C)c1ccccc1.COC(=O)[C@@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)[C@@H](OC(=O)c1cncn1[C@H](C)c1ccccc1)C(C)C.COC(=O)[C@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)[C@H](OC(=O)c1cncn1[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/2C18H22N2O4.C18H21NO4.C17H18N2O4.C17H20N2O4.2C16H18N2O4/c2*1-12(2)16(18(22)23-4)24-17(21)15-10-19-11-20(15)13(3)14-8-6-5-7-9-14;1-13(17(20)22-3)12-23-18(21)16-10-7-11-19(16)14(2)15-8-5-4-6-9-15;1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2;1-12(13-8-6-5-7-9-13)19-11-18-10-14(19)15(20)23-17(2,3)16(21)22-4;2*1-11(13-7-5-4-6-8-13)18-10-17-9-14(18)16(20)22-12(2)15(19)21-3/h2*5-13,16H,1-4H3;4-11,13-14H,12H2,1-3H3;3-7,10-12H,8-9H2,1-2H3;5-12H,1-4H3;2*4-12H,1-3H3/t13-,16+;13-,16-;13-,14+;2*12-;11-,12+;11-,12-/m1101111/s1
InChIKeyAARABNYBLXKKSI-VGRWXZCNSA-N
MW2211.49 g/mol
LogP18.13
Rot. Bonds38

About (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 157055175) has the molecular formula C120H139N13O28 and a molecular weight of 2211.49 g/mol. Its IUPAC name is (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID157055175
Molecular FormulaC120H139N13O28
Molecular Weight2211.49 g/mol
Exact Mass2209.99
IUPAC Name(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)C(C)(C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1.COC(=O)[C@@H](C)COC(=O)c1cccn1[C@H](C)c1ccccc1.COC(=O)[C@@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)[C@@H](OC(=O)c1cncn1[C@H](C)c1ccccc1)C(C)C.COC(=O)[C@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)[C@H](OC(=O)c1cncn1[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/2C18H22N2O4.C18H21NO4.C17H18N2O4.C17H20N2O4.2C16H18N2O4/c2*1-12(2)16(18(22)23-4)24-17(21)15-10-19-11-20(15)13(3)14-8-6-5-7-9-14;1-13(17(20)22-3)12-23-18(21)16-10-7-11-19(16)14(2)15-8-5-4-6-9-15;1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2;1-12(13-8-6-5-7-9-13)19-11-18-10-14(19)15(20)23-17(2,3)16(21)22-4;2*1-11(13-7-5-4-6-8-13)18-10-17-9-14(18)16(20)22-12(2)15(19)21-3/h2*5-13,16H,1-4H3;4-11,13-14H,12H2,1-3H3;3-7,10-12H,8-9H2,1-2H3;5-12H,1-4H3;2*4-12H,1-3H3/t13-,16+;13-,16-;13-,14+;2*12-;11-,12+;11-,12-/m1101111/s1
InChIKeyAARABNYBLXKKSI-VGRWXZCNSA-N
XLogP18.13
TPSA480.05 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds38
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002211.49
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 157055175) is (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is COC(=O)C(C)(C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1.COC(=O)[C@@H](C)COC(=O)c1cccn1[C@H](C)c1ccccc1.COC(=O)[C@@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)[C@@H](OC(=O)c1cncn1[C@H](C)c1ccccc1)C(C)C.COC(=O)[C@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.COC(=O)[C@H](OC(=O)c1cncn1[C@H](C)c1ccccc1)C(C)C.
What is the InChIKey of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is AARABNYBLXKKSI-VGRWXZCNSA-N. The full InChI is InChI=1S/2C18H22N2O4.C18H21NO4.C17H18N2O4.C17H20N2O4.2C16H18N2O4/c2*1-12(2)16(18(22)23-4)24-17(21)15-10-19-11-20(15)13(3)14-8-6-5-7-9-14;1-13(17(20)22-3)12-23-18(21)16-10-7-11-19(16)14(2)15-8-5-4-6-9-15;1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2;1-12(13-8-6-5-7-9-13)19-11-18-10-14(19)15(20)23-17(2,3)16(21)22-4;2*1-11(13-7-5-4-6-8-13)18-10-17-9-14(18)16(20)22-12(2)15(19)21-3/h2*5-13,16H,1-4H3;4-11,13-14H,12H2,1-3H3;3-7,10-12H,8-9H2,1-2H3;5-12H,1-4H3;2*4-12H,1-3H3/t13-,16+;13-,16-;13-,14+;2*12-;11-,12+;11-,12-/m1101111/s1.
What are the key properties of (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 2211.49 g/mol, XLogP of 18.13, 38 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-methoxy-2-methyl-1-oxopropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 157055175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).