methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate

C17H20BrFN2O4 — CID 135369522

IUPACmethyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate
SMILESCOC(=O)c1cc(F)c(Br)c(C#CC(C)NC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C17H20BrFN2O4/c1-9(21-16(23)25-17(2,3)4)6-7-10-13(18)12(19)8-11(14(10)20)15(22)24-5/h8-9H,20H2,1-5H3,(H,21,23)
InChIKeySCMNGWDXKJIVFQ-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.22
Rot. Bonds2

About methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate

methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate (PubChem CID 135369522) has the molecular formula C17H20BrFN2O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate
PubChem CID135369522
Molecular FormulaC17H20BrFN2O4
Molecular Weight415.26 g/mol
Exact Mass414.06
IUPAC Namemethyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate
SMILESCOC(=O)c1cc(F)c(Br)c(C#CC(C)NC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C17H20BrFN2O4/c1-9(21-16(23)25-17(2,3)4)6-7-10-13(18)12(19)8-11(14(10)20)15(22)24-5/h8-9H,20H2,1-5H3,(H,21,23)
InChIKeySCMNGWDXKJIVFQ-UHFFFAOYSA-N
XLogP3.22
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate 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

2-[3,4-difluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]anilino]-5-fluoro-4-(trifluoromethyl)benzoic acid
CID 170437682
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
4-bromo-5-fluoro-2-iodo-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoic acid
CID 135369754
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
(2R)-3-(2-amino-5-fluoro-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135133641
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate
CID 72559630
methyl (2S)-3-(3-bromo-4-fluoro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104068
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
(2R)-3-(2-amino-5-bromo-4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid
CID 175595965

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate?
The IUPAC name of methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate (CID 135369522) is methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate?
The canonical SMILES for methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate is COC(=O)c1cc(F)c(Br)c(C#CC(C)NC(=O)OC(C)(C)C)c1N.
What is the InChIKey of methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate?
The InChIKey is SCMNGWDXKJIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O4/c1-9(21-16(23)25-17(2,3)4)6-7-10-13(18)12(19)8-11(14(10)20)15(22)24-5/h8-9H,20H2,1-5H3,(H,21,23).
What are the key properties of methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate?
methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate has a molecular weight of 415.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-bromo-5-fluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoate is sourced from PubChem (CID 135369522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).