methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate

C16H21BrN2O5 — CID 24652239

IUPACmethyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)NC(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C16H21BrN2O5/c1-9(13(20)18-15(22)19-16(2,3)4)24-12-7-6-10(8-11(12)17)14(21)23-5/h6-9H,1-5H3,(H2,18,19,20,22)
InChIKeyCQABOLHXXIFEGF-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate

methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 24652239) has the molecular formula C16H21BrN2O5 and a molecular weight of 401.26 g/mol. Its IUPAC name is methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID24652239
Molecular FormulaC16H21BrN2O5
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Namemethyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)NC(=O)NC(C)(C)C)c(Br)c1
InChIInChI=1S/C16H21BrN2O5/c1-9(13(20)18-15(22)19-16(2,3)4)24-12-7-6-10(8-11(12)17)14(21)23-5/h6-9H,1-5H3,(H2,18,19,20,22)
InChIKeyCQABOLHXXIFEGF-UHFFFAOYSA-N
XLogP2.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 25467110
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576332
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
N-(1-amino-2-methylpropan-2-yl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119522994

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate (CID 24652239) is methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1ccc(OC(C)C(=O)NC(=O)NC(C)(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is CQABOLHXXIFEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O5/c1-9(13(20)18-15(22)19-16(2,3)4)24-12-7-6-10(8-11(12)17)14(21)23-5/h6-9H,1-5H3,(H2,18,19,20,22).
What are the key properties of methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 401.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 24652239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).