methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate

C13H15BrN2O5 — CID 25467110

IUPACmethyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)Oc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H15BrN2O5/c1-7(11(17)16-13(19)15-2)21-10-5-4-8(6-9(10)14)12(18)20-3/h4-7H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1
InChIKeyHFLODEUFMANCAG-SSDOTTSWSA-N
MW359.18 g/mol
LogP1.46
Rot. Bonds4

About methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate

methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 25467110) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID25467110
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)Oc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H15BrN2O5/c1-7(11(17)16-13(19)15-2)21-10-5-4-8(6-9(10)14)12(18)20-3/h4-7H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1
InChIKeyHFLODEUFMANCAG-SSDOTTSWSA-N
XLogP1.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 24652239
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
(2S)-2-(4-bromo-2-chlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 7382474
2-(4-bromo-2-chlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 16528137
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
(2R)-2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 8709004
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626776
2-[4-bromo-2-(ethylaminomethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 43277501
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 63052142
2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 107656615

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate (CID 25467110) is methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate is CNC(=O)NC(=O)[C@@H](C)Oc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is HFLODEUFMANCAG-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-7(11(17)16-13(19)15-2)21-10-5-4-8(6-9(10)14)12(18)20-3/h4-7H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1.
What are the key properties of methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate?
methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 359.18 g/mol, XLogP of 1.46, 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-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 25467110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).