2-benzamidooxane-2-carboxylic acid

C13H15NO4 — CID 141498515

IUPAC2-benzamidooxane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCO1)c1ccccc1
InChIInChI=1S/C13H15NO4/c15-11(10-6-2-1-3-7-10)14-13(12(16)17)8-4-5-9-18-13/h1-3,6-7H,4-5,8-9H2,(H,14,15)(H,16,17)
InChIKeyPKFQKEOBFYEGLC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.40
Rot. Bonds3

About 2-benzamidooxane-2-carboxylic acid

2-benzamidooxane-2-carboxylic acid (PubChem CID 141498515) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-benzamidooxane-2-carboxylic acid.

Molecular Properties

Compound Name2-benzamidooxane-2-carboxylic acid
PubChem CID141498515
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-benzamidooxane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCO1)c1ccccc1
InChIInChI=1S/C13H15NO4/c15-11(10-6-2-1-3-7-10)14-13(12(16)17)8-4-5-9-18-13/h1-3,6-7H,4-5,8-9H2,(H,14,15)(H,16,17)
InChIKeyPKFQKEOBFYEGLC-UHFFFAOYSA-N
XLogP1.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70387554

Frequently Asked Questions

What is the IUPAC name of 2-benzamidooxane-2-carboxylic acid?
The IUPAC name of 2-benzamidooxane-2-carboxylic acid (CID 141498515) is 2-benzamidooxane-2-carboxylic acid.
What is the SMILES notation for 2-benzamidooxane-2-carboxylic acid?
The canonical SMILES for 2-benzamidooxane-2-carboxylic acid is O=C(NC1(C(=O)O)CCCCO1)c1ccccc1.
What is the InChIKey of 2-benzamidooxane-2-carboxylic acid?
The InChIKey is PKFQKEOBFYEGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-11(10-6-2-1-3-7-10)14-13(12(16)17)8-4-5-9-18-13/h1-3,6-7H,4-5,8-9H2,(H,14,15)(H,16,17).
What are the key properties of 2-benzamidooxane-2-carboxylic acid?
2-benzamidooxane-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidooxane-2-carboxylic acid is sourced from PubChem (CID 141498515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).