methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate

C16H22BrNO6 — CID 91518773

IUPACmethyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(C)(NC(=O)OC(C)(C)C)C(O)Br)c1
InChIInChI=1S/C16H22BrNO6/c1-15(2,3)24-14(21)18-16(4,13(17)20)23-11-8-6-7-10(9-11)12(19)22-5/h6-9,13,20H,1-5H3,(H,18,21)
InChIKeyUADSNAKVVMLYCN-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate

methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate (PubChem CID 91518773) has the molecular formula C16H22BrNO6 and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate
PubChem CID91518773
Molecular FormulaC16H22BrNO6
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Namemethyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(C)(NC(=O)OC(C)(C)C)C(O)Br)c1
InChIInChI=1S/C16H22BrNO6/c1-15(2,3)24-14(21)18-16(4,13(17)20)23-11-8-6-7-10(9-11)12(19)22-5/h6-9,13,20H,1-5H3,(H,18,21)
InChIKeyUADSNAKVVMLYCN-UHFFFAOYSA-N
XLogP2.81
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
CID 59716384
CID 59716384
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 90091374
methyl 3-(dibromomethyl)benzoate
CID 11174289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate (CID 91518773) is methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate is COC(=O)c1cccc(OC(C)(NC(=O)OC(C)(C)C)C(O)Br)c1.
What is the InChIKey of methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate?
The InChIKey is UADSNAKVVMLYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO6/c1-15(2,3)24-14(21)18-16(4,13(17)20)23-11-8-6-7-10(9-11)12(19)22-5/h6-9,13,20H,1-5H3,(H,18,21).
What are the key properties of methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate?
methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate has a molecular weight of 404.26 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate is sourced from PubChem (CID 91518773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).