methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate

C13H15BrN2O5 — CID 62956423

IUPACmethyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H15BrN2O5/c1-20-11(17)6-16(7-12(18)21-2)13(19)9-5-8(15)3-4-10(9)14/h3-5H,6-7,15H2,1-2H3
InChIKeyFXHXTAMVMUZQDN-UHFFFAOYSA-N
MW359.18 g/mol
LogP0.82
Rot. Bonds5

About methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 62956423) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID62956423
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H15BrN2O5/c1-20-11(17)6-16(7-12(18)21-2)13(19)9-5-8(15)3-4-10(9)14/h3-5H,6-7,15H2,1-2H3
InChIKeyFXHXTAMVMUZQDN-UHFFFAOYSA-N
XLogP0.82
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-aminobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952978
5-amino-2-bromo-N-(cyclobutylmethyl)-N-ethylbenzamide
CID 107396879
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
5-amino-2-bromo-N-[3-(diethylamino)propyl]-N-ethylbenzamide
CID 102990935
methyl 2-[(5-amino-1H-indole-3-carbonyl)-ethylamino]acetate
CID 63116714
5-amino-N,N-bis(2-amino-2-oxoethyl)-2-methoxybenzamide
CID 62921862
methyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580724
methyl 2-[(2-amino-5-fluorobenzoyl)-ethylamino]acetate
CID 54998021
5-amino-2-bromo-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913822
5-amino-2-bromo-N-(2,3-dimethoxypropyl)benzamide
CID 114098924
methyl 2-[(2-amino-5-chlorobenzoyl)-propylamino]acetate
CID 61109430
methyl 2-[(2-fluorobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate (CID 62956423) is methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)c1cc(N)ccc1Br.
What is the InChIKey of methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is FXHXTAMVMUZQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-20-11(17)6-16(7-12(18)21-2)13(19)9-5-8(15)3-4-10(9)14/h3-5H,6-7,15H2,1-2H3.
What are the key properties of methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 359.18 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 62956423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).