methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate

C16H22BrN3O6 — CID 171118409

IUPACmethyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrN3O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(14(21)25-4)8-10(17)9-12(13)20(23)24/h8-9,18H,5-7H2,1-4H3,(H,19,22)
InChIKeyUBUYKQPCJOONAI-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.47
Rot. Bonds7

About methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate

methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate (PubChem CID 171118409) has the molecular formula C16H22BrN3O6 and a molecular weight of 432.27 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
PubChem CID171118409
Molecular FormulaC16H22BrN3O6
Molecular Weight432.27 g/mol
Exact Mass431.07
IUPAC Namemethyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrN3O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(14(21)25-4)8-10(17)9-12(13)20(23)24/h8-9,18H,5-7H2,1-4H3,(H,19,22)
InChIKeyUBUYKQPCJOONAI-UHFFFAOYSA-N
XLogP3.47
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate?
The IUPAC name of methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate (CID 171118409) is methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate is COC(=O)c1cc(Br)cc([N+](=O)[O-])c1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate?
The InChIKey is UBUYKQPCJOONAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O6/c1-16(2,3)26-15(22)19-7-5-6-18-13-11(14(21)25-4)8-10(17)9-12(13)20(23)24/h8-9,18H,5-7H2,1-4H3,(H,19,22).
What are the key properties of methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate?
methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate has a molecular weight of 432.27 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate is sourced from PubChem (CID 171118409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).