2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid

C6H7NO5 — CID 154132835

IUPAC2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC(=O)N1
InChIInChI=1S/C6H7NO5/c1-12-5(11)6(4(9)10)2-3(8)7-6/h2H2,1H3,(H,7,8)(H,9,10)
InChIKeySQSXEIKHLNWJDS-UHFFFAOYSA-N
MW173.12 g/mol
LogP-1.50
Rot. Bonds2

About 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid

2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 154132835) has the molecular formula C6H7NO5 and a molecular weight of 173.12 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
PubChem CID154132835
Molecular FormulaC6H7NO5
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC(=O)N1
InChIInChI=1S/C6H7NO5/c1-12-5(11)6(4(9)10)2-3(8)7-6/h2H2,1H3,(H,7,8)(H,9,10)
InChIKeySQSXEIKHLNWJDS-UHFFFAOYSA-N
XLogP-1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid (CID 154132835) is 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid is COC(=O)C1(C(=O)O)CC(=O)N1.
What is the InChIKey of 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SQSXEIKHLNWJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5/c1-12-5(11)6(4(9)10)2-3(8)7-6/h2H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid?
2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 173.12 g/mol, XLogP of -1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 154132835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).