methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate

C14H18BrNO4 — CID 102766596

IUPACmethyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
SMILESCCOC(=O)C(C)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-4-20-13(17)9(2)16-8-11-6-5-10(7-12(11)15)14(18)19-3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyLKOFFXVOVVNNBX-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.28
Rot. Bonds6

About methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate (PubChem CID 102766596) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
PubChem CID102766596
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
SMILESCCOC(=O)C(C)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-4-20-13(17)9(2)16-8-11-6-5-10(7-12(11)15)14(18)19-3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyLKOFFXVOVVNNBX-UHFFFAOYSA-N
XLogP2.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate (CID 102766596) is methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate is CCOC(=O)C(C)NCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate?
The InChIKey is LKOFFXVOVVNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-20-13(17)9(2)16-8-11-6-5-10(7-12(11)15)14(18)19-3/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate has a molecular weight of 344.21 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 102766596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).