1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid

C8H12NO6+ — CID 21351854

IUPAC1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid
SMILESO=C(O)C[N+]1(CC(=O)O)CCC1C(=O)O
InChIInChI=1S/C8H11NO6/c10-6(11)3-9(4-7(12)13)2-1-5(9)8(14)15/h5H,1-4H2,(H2-,10,11,12,13,14,15)/p+1
InChIKeyNIFKXDSTYDDZDO-UHFFFAOYSA-O
MW218.18 g/mol
LogP-1.17
Rot. Bonds5

About 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid

1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid (PubChem CID 21351854) has the molecular formula C8H12NO6+ and a molecular weight of 218.18 g/mol. Its IUPAC name is 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid
PubChem CID21351854
Molecular FormulaC8H12NO6+
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid
SMILESO=C(O)C[N+]1(CC(=O)O)CCC1C(=O)O
InChIInChI=1S/C8H11NO6/c10-6(11)3-9(4-7(12)13)2-1-5(9)8(14)15/h5H,1-4H2,(H2-,10,11,12,13,14,15)/p+1
InChIKeyNIFKXDSTYDDZDO-UHFFFAOYSA-O
XLogP-1.17
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid?
The IUPAC name of 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid (CID 21351854) is 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid?
The canonical SMILES for 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid is O=C(O)C[N+]1(CC(=O)O)CCC1C(=O)O.
What is the InChIKey of 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid?
The InChIKey is NIFKXDSTYDDZDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO6/c10-6(11)3-9(4-7(12)13)2-1-5(9)8(14)15/h5H,1-4H2,(H2-,10,11,12,13,14,15)/p+1.
What are the key properties of 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid?
1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid has a molecular weight of 218.18 g/mol, XLogP of -1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(carboxymethyl)azetidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 21351854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).