ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H23BrFNO4 — CID 170000439

IUPACethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(C)c1F
InChIInChI=1S/C17H23BrFNO4/c1-6-23-14(21)9-13(20-16(22)24-17(3,4)5)12-8-11(18)7-10(2)15(12)19/h7-8,13H,6,9H2,1-5H3,(H,20,22)
InChIKeyUFJDRFUYCIWAPR-UHFFFAOYSA-N
MW404.28 g/mol
LogP4.42
Rot. Bonds5

About ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170000439) has the molecular formula C17H23BrFNO4 and a molecular weight of 404.28 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID170000439
Molecular FormulaC17H23BrFNO4
Molecular Weight404.28 g/mol
Exact Mass403.08
IUPAC Nameethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(C)c1F
InChIInChI=1S/C17H23BrFNO4/c1-6-23-14(21)9-13(20-16(22)24-17(3,4)5)12-8-11(18)7-10(2)15(12)19/h7-8,13H,6,9H2,1-5H3,(H,20,22)
InChIKeyUFJDRFUYCIWAPR-UHFFFAOYSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171825950
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171826263
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170001183
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
CID 138111201
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate
CID 137446657
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170000439) is ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(C)c1F.
What is the InChIKey of ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UFJDRFUYCIWAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO4/c1-6-23-14(21)9-13(20-16(22)24-17(3,4)5)12-8-11(18)7-10(2)15(12)19/h7-8,13H,6,9H2,1-5H3,(H,20,22).
What are the key properties of ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 404.28 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170000439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).