3-ethoxycarbonylazetidine-1-carboxylic acid

C7H11NO4 — CID 137480158

IUPAC3-ethoxycarbonylazetidine-1-carboxylic acid
SMILESCCOC(=O)C1CN(C(=O)O)C1
InChIInChI=1S/C7H11NO4/c1-2-12-6(9)5-3-8(4-5)7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyXFTDWXDYHKKWRK-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.16
Rot. Bonds2

About 3-ethoxycarbonylazetidine-1-carboxylic acid

3-ethoxycarbonylazetidine-1-carboxylic acid (PubChem CID 137480158) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-ethoxycarbonylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonylazetidine-1-carboxylic acid
PubChem CID137480158
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-ethoxycarbonylazetidine-1-carboxylic acid
SMILESCCOC(=O)C1CN(C(=O)O)C1
InChIInChI=1S/C7H11NO4/c1-2-12-6(9)5-3-8(4-5)7(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyXFTDWXDYHKKWRK-UHFFFAOYSA-N
XLogP0.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylazetidine-1-carboxylic acid?
The IUPAC name of 3-ethoxycarbonylazetidine-1-carboxylic acid (CID 137480158) is 3-ethoxycarbonylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonylazetidine-1-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonylazetidine-1-carboxylic acid is CCOC(=O)C1CN(C(=O)O)C1.
What is the InChIKey of 3-ethoxycarbonylazetidine-1-carboxylic acid?
The InChIKey is XFTDWXDYHKKWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-12-6(9)5-3-8(4-5)7(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-ethoxycarbonylazetidine-1-carboxylic acid?
3-ethoxycarbonylazetidine-1-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylazetidine-1-carboxylic acid is sourced from PubChem (CID 137480158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).