methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate

C16H22BrNO6 — CID 59548565

IUPACmethyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
SMILESCOC(=O)c1cc(Br)ccc1OCC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO6/c1-16(2,3)24-15(21)18-11(8-19)9-23-13-6-5-10(17)7-12(13)14(20)22-4/h5-7,11,19H,8-9H2,1-4H3,(H,18,21)
InChIKeyWULLHGHNKZUTGC-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.50
Rot. Bonds6

About methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate

methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate (PubChem CID 59548565) has the molecular formula C16H22BrNO6 and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
PubChem CID59548565
Molecular FormulaC16H22BrNO6
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Namemethyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
SMILESCOC(=O)c1cc(Br)ccc1OCC(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO6/c1-16(2,3)24-15(21)18-11(8-19)9-23-13-6-5-10(17)7-12(13)14(20)22-4/h5-7,11,19H,8-9H2,1-4H3,(H,18,21)
InChIKeyWULLHGHNKZUTGC-UHFFFAOYSA-N
XLogP2.50
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate with MolForge

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Related Compounds

tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
methyl 2-(4-aminopentoxy)-5-bromobenzoate
CID 135304284
tert-butyl N-[1-hydroxy-3-(methoxymethoxy)propan-2-yl]carbamate
CID 19691499
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
4-(2,5-dibromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332896
(2S)-3-(5-bromo-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7009097

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The IUPAC name of methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate (CID 59548565) is methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The canonical SMILES for methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate is COC(=O)c1cc(Br)ccc1OCC(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The InChIKey is WULLHGHNKZUTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO6/c1-16(2,3)24-15(21)18-11(8-19)9-23-13-6-5-10(17)7-12(13)14(20)22-4/h5-7,11,19H,8-9H2,1-4H3,(H,18,21).
What are the key properties of methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate has a molecular weight of 404.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate is sourced from PubChem (CID 59548565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).