4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid

C14H16BrNO4 — CID 115291429

IUPAC4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
SMILESO=C(Cc1cccc(Br)c1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H16BrNO4/c15-11-3-1-2-10(8-11)9-12(17)16-14(13(18)19)4-6-20-7-5-14/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyGFOCKOHJEGXARN-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.74
Rot. Bonds4

About 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid

4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid (PubChem CID 115291429) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
PubChem CID115291429
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
SMILESO=C(Cc1cccc(Br)c1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H16BrNO4/c15-11-3-1-2-10(8-11)9-12(17)16-14(13(18)19)4-6-20-7-5-14/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyGFOCKOHJEGXARN-UHFFFAOYSA-N
XLogP1.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
1-[[2-(3-hydroxyphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81163856
4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
CID 115292476
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
2-(3-bromophenyl)-N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]acetamide
CID 76931277
1-[[2-(3-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329516
2-(3-bromophenyl)-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]acetamide
CID 76931291
2-(3-bromophenyl)-N-[1-(chloromethyl)cyclopentyl]acetamide
CID 113272403
N-[4-(hydroxymethyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
CID 104630714
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid (CID 115291429) is 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid is O=C(Cc1cccc(Br)c1)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid?
The InChIKey is GFOCKOHJEGXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-11-3-1-2-10(8-11)9-12(17)16-14(13(18)19)4-6-20-7-5-14/h1-3,8H,4-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid?
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).