methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate

C27H29BrN2O8 — CID 175764923

IUPACmethyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Br)cc2cc(CNC(=O)OC(C)(C)C)oc12.COC(=O)c1cccc2cc(CN)oc12
InChIInChI=1S/C16H18BrNO5.C11H11NO3/c1-16(2,3)23-15(20)18-8-11-6-9-5-10(17)7-12(13(9)22-11)14(19)21-4;1-14-11(13)9-4-2-3-7-5-8(6-12)15-10(7)9/h5-7H,8H2,1-4H3,(H,18,20);2-5H,6,12H2,1H3
InChIKeyNFIBBRHNOXKJPR-UHFFFAOYSA-N
MW589.44 g/mol
LogP5.68
Rot. Bonds5

About methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate

methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate (PubChem CID 175764923) has the molecular formula C27H29BrN2O8 and a molecular weight of 589.44 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
PubChem CID175764923
Molecular FormulaC27H29BrN2O8
Molecular Weight589.44 g/mol
Exact Mass588.11
IUPAC Namemethyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Br)cc2cc(CNC(=O)OC(C)(C)C)oc12.COC(=O)c1cccc2cc(CN)oc12
InChIInChI=1S/C16H18BrNO5.C11H11NO3/c1-16(2,3)23-15(20)18-8-11-6-9-5-10(17)7-12(13(9)22-11)14(19)21-4;1-14-11(13)9-4-2-3-7-5-8(6-12)15-10(7)9/h5-7H,8H2,1-4H3,(H,18,20);2-5H,6,12H2,1H3
InChIKeyNFIBBRHNOXKJPR-UHFFFAOYSA-N
XLogP5.68
TPSA143.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate with MolForge

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Related Compounds

methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
methyl 2-carbonochloridoyl-1-benzofuran-7-carboxylate
CID 121302859
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466
tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 153469766
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]carbamate
CID 68817763
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate (CID 175764923) is methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cc(Br)cc2cc(CNC(=O)OC(C)(C)C)oc12.COC(=O)c1cccc2cc(CN)oc12.
What is the InChIKey of methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate?
The InChIKey is NFIBBRHNOXKJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5.C11H11NO3/c1-16(2,3)23-15(20)18-8-11-6-9-5-10(17)7-12(13(9)22-11)14(19)21-4;1-14-11(13)9-4-2-3-7-5-8(6-12)15-10(7)9/h5-7H,8H2,1-4H3,(H,18,20);2-5H,6,12H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate?
methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate has a molecular weight of 589.44 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 175764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).