3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid

C13H17NO4 — CID 90343962

IUPAC3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid
SMILESCC(C)(C)OC(NC=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-11(14-8-15)9-5-4-6-10(7-9)12(16)17/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
InChIKeyWZVYYHAXAPFMIZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.94
Rot. Bonds5

About 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid

3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid (PubChem CID 90343962) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid
PubChem CID90343962
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid
SMILESCC(C)(C)OC(NC=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-11(14-8-15)9-5-4-6-10(7-9)12(16)17/h4-8,11H,1-3H3,(H,14,15)(H,16,17)
InChIKeyWZVYYHAXAPFMIZ-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid?
The IUPAC name of 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid (CID 90343962) is 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid.
What is the SMILES notation for 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid?
The canonical SMILES for 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid is CC(C)(C)OC(NC=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid?
The InChIKey is WZVYYHAXAPFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-11(14-8-15)9-5-4-6-10(7-9)12(16)17/h4-8,11H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid?
3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[formamido-[(2-methylpropan-2-yl)oxy]methyl]benzoic acid is sourced from PubChem (CID 90343962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).