(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate

C17H15BrN2O4 — CID 55634531

IUPAC(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
SMILESNC(=O)c1cccc(COC(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C17H15BrN2O4/c18-14-6-2-5-13(8-14)17(23)20-9-15(21)24-10-11-3-1-4-12(7-11)16(19)22/h1-8H,9-10H2,(H2,19,22)(H,20,23)
InChIKeyZTSJPHTUYISBEL-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.02
Rot. Bonds6

About (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate

(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 55634531) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
PubChem CID55634531
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
SMILESNC(=O)c1cccc(COC(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C17H15BrN2O4/c18-14-6-2-5-13(8-14)17(23)20-9-15(21)24-10-11-3-1-4-12(7-11)16(19)22/h1-8H,9-10H2,(H2,19,22)(H,20,23)
InChIKeyZTSJPHTUYISBEL-UHFFFAOYSA-N
XLogP2.02
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 31177127
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
3-bromo-N-[2-oxo-2-(phenylmethoxyamino)ethyl]benzamide
CID 51220288
benzyl 2-[[3-(methanesulfonamido)benzoyl]amino]acetate
CID 30581707
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 24557824
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35651185
benzyl 2-benzamidoacetate;ethane
CID 142836612
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
(4-bromo-2-fluorophenyl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662567
(2-oxo-2-piperidin-1-ylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 35661902

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate (CID 55634531) is (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate is NC(=O)c1cccc(COC(=O)CNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is ZTSJPHTUYISBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-14-6-2-5-13(8-14)17(23)20-9-15(21)24-10-11-3-1-4-12(7-11)16(19)22/h1-8H,9-10H2,(H2,19,22)(H,20,23).
What are the key properties of (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate?
(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 391.22 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 55634531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).