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

C15H20BrNO5 — CID 67256823

IUPACmethyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17-8-10-5-6-12(11(16)7-10)21-9-13(18)20-4/h5-7H,8-9H2,1-4H3,(H,17,19)
InChIKeyIUBAQHFGLXYXQO-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.03
Rot. Bonds5

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

methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate (PubChem CID 67256823) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
PubChem CID67256823
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Namemethyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17-8-10-5-6-12(11(16)7-10)21-9-13(18)20-4/h5-7H,8-9H2,1-4H3,(H,17,19)
InChIKeyIUBAQHFGLXYXQO-UHFFFAOYSA-N
XLogP3.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[2-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885263
tert-butyl N-[3-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887304
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate (CID 67256823) is methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate is COC(=O)COc1ccc(CNC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate?
The InChIKey is IUBAQHFGLXYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17-8-10-5-6-12(11(16)7-10)21-9-13(18)20-4/h5-7H,8-9H2,1-4H3,(H,17,19).
What are the key properties of methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate has a molecular weight of 374.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 67256823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).