5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid

C14H16BrNO5 — CID 115368693

IUPAC5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H16BrNO5/c1-20-12-6-8(15)2-4-10(12)13(17)16-7-9-3-5-11(21-9)14(18)19/h2,4,6,9,11H,3,5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyZOXGAVJJCVCCBS-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.82
Rot. Bonds5

About 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid

5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 115368693) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID115368693
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H16BrNO5/c1-20-12-6-8(15)2-4-10(12)13(17)16-7-9-3-5-11(21-9)14(18)19/h2,4,6,9,11H,3,5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyZOXGAVJJCVCCBS-UHFFFAOYSA-N
XLogP1.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-amino-4-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115413552
5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 107981508
4-bromo-N-[(3-chlorocyclohexyl)methyl]-2-methoxybenzamide
CID 106131969
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 107949352
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
CID 114901123
N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
5-[[(2-chlorofuran-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 106683549
2-[(4-bromo-2-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 115368666
4-bromo-N-(1-cyclopropylpropan-2-yl)-2-methoxybenzamide
CID 78956600

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid (CID 115368693) is 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid is COc1cc(Br)ccc1C(=O)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is ZOXGAVJJCVCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-20-12-6-8(15)2-4-10(12)13(17)16-7-9-3-5-11(21-9)14(18)19/h2,4,6,9,11H,3,5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 115368693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).