methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate

C12H14BrNO4 — CID 126841119

IUPACmethyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC(=O)C(C)OC
InChIInChI=1S/C12H14BrNO4/c1-7(17-2)11(15)14-10-6-8(13)4-5-9(10)12(16)18-3/h4-7H,1-3H3,(H,14,15)
InChIKeyLPMDJWWZDFSCOQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate

methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate (PubChem CID 126841119) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
PubChem CID126841119
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC(=O)C(C)OC
InChIInChI=1S/C12H14BrNO4/c1-7(17-2)11(15)14-10-6-8(13)4-5-9(10)12(16)18-3/h4-7H,1-3H3,(H,14,15)
InChIKeyLPMDJWWZDFSCOQ-UHFFFAOYSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-iodophenyl)-2-methoxypropanamide
CID 47403053
methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
CID 1177887
methyl 2-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]benzoate
CID 29453906
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 2-(2-acetyloxypropanoylamino)benzoate
CID 23255845

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate?
The IUPAC name of methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate (CID 126841119) is methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate?
The canonical SMILES for methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate is COC(=O)c1ccc(Br)cc1NC(=O)C(C)OC.
What is the InChIKey of methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate?
The InChIKey is LPMDJWWZDFSCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(17-2)11(15)14-10-6-8(13)4-5-9(10)12(16)18-3/h4-7H,1-3H3,(H,14,15).
What are the key properties of methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate?
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate has a molecular weight of 316.15 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate is sourced from PubChem (CID 126841119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).