methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H18BrNO4 — CID 45026986

IUPACmethyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18)
InChIKeyWBOPTLASVNELEY-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 45026986) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID45026986
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18)
InChIKeyWBOPTLASVNELEY-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 45026986) is methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is WBOPTLASVNELEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18).
What are the key properties of methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 344.21 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 45026986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).