1-methyl-4-oxoazepane-3-carboxylic acid

C8H13NO3 — CID 133055175

IUPAC1-methyl-4-oxoazepane-3-carboxylic acid
SMILESCN1CCCC(=O)C(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c1-9-4-2-3-7(10)6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyIWTYMOZRBHFBAU-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.02
Rot. Bonds1

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

1-methyl-4-oxoazepane-3-carboxylic acid (PubChem CID 133055175) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-methyl-4-oxoazepane-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxoazepane-3-carboxylic acid
PubChem CID133055175
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-methyl-4-oxoazepane-3-carboxylic acid
SMILESCN1CCCC(=O)C(C(=O)O)C1
InChIInChI=1S/C8H13NO3/c1-9-4-2-3-7(10)6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyIWTYMOZRBHFBAU-UHFFFAOYSA-N
XLogP-0.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.02
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-methyl-4-oxoazepane-3-carboxylic acid?
The IUPAC name of 1-methyl-4-oxoazepane-3-carboxylic acid (CID 133055175) is 1-methyl-4-oxoazepane-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxoazepane-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxoazepane-3-carboxylic acid is CN1CCCC(=O)C(C(=O)O)C1.
What is the InChIKey of 1-methyl-4-oxoazepane-3-carboxylic acid?
The InChIKey is IWTYMOZRBHFBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-9-4-2-3-7(10)6(5-9)8(11)12/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 1-methyl-4-oxoazepane-3-carboxylic acid?
1-methyl-4-oxoazepane-3-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxoazepane-3-carboxylic acid is sourced from PubChem (CID 133055175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).