methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20BrNO4 — CID 72681196

IUPACmethyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(NC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-14(2,3)21-13(19)17-15(4,12(18)20-5)10-7-6-8-11(16)9-10/h6-9H,1-5H3,(H,17,19)
InChIKeyBNIAMYBAFNIUOA-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.36
Rot. Bonds3

About methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 72681196) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID72681196
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Namemethyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(NC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C15H20BrNO4/c1-14(2,3)21-13(19)17-15(4,12(18)20-5)10-7-6-8-11(16)9-10/h6-9H,1-5H3,(H,17,19)
InChIKeyBNIAMYBAFNIUOA-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 72681196) is methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(NC(=O)OC(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BNIAMYBAFNIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-14(2,3)21-13(19)17-15(4,12(18)20-5)10-7-6-8-11(16)9-10/h6-9H,1-5H3,(H,17,19).
What are the key properties of methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 358.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 72681196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).