1-acetyl-4-oxoazepane-3-carboxylic acid

C9H13NO4 — CID 133057680

IUPAC1-acetyl-4-oxoazepane-3-carboxylic acid
SMILESCC(=O)N1CCCC(=O)C(C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-6(11)10-4-2-3-8(12)7(5-10)9(13)14/h7H,2-5H2,1H3,(H,13,14)
InChIKeyYPZOVGHCDDLRPH-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.10
Rot. Bonds1

About 1-acetyl-4-oxoazepane-3-carboxylic acid

1-acetyl-4-oxoazepane-3-carboxylic acid (PubChem CID 133057680) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-acetyl-4-oxoazepane-3-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-oxoazepane-3-carboxylic acid
PubChem CID133057680
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-acetyl-4-oxoazepane-3-carboxylic acid
SMILESCC(=O)N1CCCC(=O)C(C(=O)O)C1
InChIInChI=1S/C9H13NO4/c1-6(11)10-4-2-3-8(12)7(5-10)9(13)14/h7H,2-5H2,1H3,(H,13,14)
InChIKeyYPZOVGHCDDLRPH-UHFFFAOYSA-N
XLogP-0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-oxoazepane-3-carboxylic acid?
The IUPAC name of 1-acetyl-4-oxoazepane-3-carboxylic acid (CID 133057680) is 1-acetyl-4-oxoazepane-3-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-oxoazepane-3-carboxylic acid?
The canonical SMILES for 1-acetyl-4-oxoazepane-3-carboxylic acid is CC(=O)N1CCCC(=O)C(C(=O)O)C1.
What is the InChIKey of 1-acetyl-4-oxoazepane-3-carboxylic acid?
The InChIKey is YPZOVGHCDDLRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(11)10-4-2-3-8(12)7(5-10)9(13)14/h7H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-acetyl-4-oxoazepane-3-carboxylic acid?
1-acetyl-4-oxoazepane-3-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-oxoazepane-3-carboxylic acid is sourced from PubChem (CID 133057680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).