tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate

C34H44BrN5O8 — CID 159654108

IUPACtert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate
SMILESC.CC(C)(C)OC(=O)n1ccnc1Br.COC(=O)c1cccc(Cc2nccn2C(=O)OC(C)(C)C)c1.COC(=O)c1cccc(N)c1
InChIInChI=1S/C17H20N2O4.C8H11BrN2O2.C8H9NO2.CH4/c1-17(2,3)23-16(21)19-9-8-18-14(19)11-12-6-5-7-13(10-12)15(20)22-4;1-8(2,3)13-7(12)11-5-4-10-6(11)9;1-11-8(10)6-3-2-4-7(9)5-6;/h5-10H,11H2,1-4H3;4-5H,1-3H3;2-5H,9H2,1H3;1H4
InChIKeyMRYMUMFQIZLEGU-UHFFFAOYSA-N
MW730.66 g/mol
LogP7.16
Rot. Bonds4

About tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate

tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate (PubChem CID 159654108) has the molecular formula C34H44BrN5O8 and a molecular weight of 730.66 g/mol. Its IUPAC name is tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate.

Molecular Properties

Compound Nametert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate
PubChem CID159654108
Molecular FormulaC34H44BrN5O8
Molecular Weight730.66 g/mol
Exact Mass729.24
IUPAC Nametert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate
SMILESC.CC(C)(C)OC(=O)n1ccnc1Br.COC(=O)c1cccc(Cc2nccn2C(=O)OC(C)(C)C)c1.COC(=O)c1cccc(N)c1
InChIInChI=1S/C17H20N2O4.C8H11BrN2O2.C8H9NO2.CH4/c1-17(2,3)23-16(21)19-9-8-18-14(19)11-12-6-5-7-13(10-12)15(20)22-4;1-8(2,3)13-7(12)11-5-4-10-6(11)9;1-11-8(10)6-3-2-4-7(9)5-6;/h5-10H,11H2,1-4H3;4-5H,1-3H3;2-5H,9H2,1H3;1H4
InChIKeyMRYMUMFQIZLEGU-UHFFFAOYSA-N
XLogP7.16
TPSA166.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-aminoanilino)imidazole-1-carboxylate
CID 21480485
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
CID 82558676
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
CID 82558682
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate
CID 57288017
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560942
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
3-aminobenzoic acid;tert-butyl 2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylate;3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]methyl]benzoic acid
CID 161383487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate?
The IUPAC name of tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate (CID 159654108) is tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate.
What is the SMILES notation for tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate?
The canonical SMILES for tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate is C.CC(C)(C)OC(=O)n1ccnc1Br.COC(=O)c1cccc(Cc2nccn2C(=O)OC(C)(C)C)c1.COC(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate?
The InChIKey is MRYMUMFQIZLEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4.C8H11BrN2O2.C8H9NO2.CH4/c1-17(2,3)23-16(21)19-9-8-18-14(19)11-12-6-5-7-13(10-12)15(20)22-4;1-8(2,3)13-7(12)11-5-4-10-6(11)9;1-11-8(10)6-3-2-4-7(9)5-6;/h5-10H,11H2,1-4H3;4-5H,1-3H3;2-5H,9H2,1H3;1H4.
What are the key properties of tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate?
tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate has a molecular weight of 730.66 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromoimidazole-1-carboxylate;tert-butyl 2-[(3-methoxycarbonylphenyl)methyl]imidazole-1-carboxylate;methane;methyl 3-aminobenzoate is sourced from PubChem (CID 159654108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).