1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate

C12H21N3O6 — CID 58715057

IUPAC1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
SMILES[NH3+]C(CC[NH2+]C(CC[NH+]1CCC1C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKRGPXXHMOXVMMM-UHFFFAOYSA-N
MW303.32 g/mol
LogP-8.78
Rot. Bonds10

About 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate

1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate (PubChem CID 58715057) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
PubChem CID58715057
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
SMILES[NH3+]C(CC[NH2+]C(CC[NH+]1CCC1C(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKRGPXXHMOXVMMM-UHFFFAOYSA-N
XLogP-8.78
TPSA169.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-8.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
The IUPAC name of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate (CID 58715057) is 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate.
What is the SMILES notation for 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
The canonical SMILES for 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate is [NH3+]C(CC[NH2+]C(CC[NH+]1CCC1C(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
The InChIKey is KRGPXXHMOXVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate has a molecular weight of 303.32 g/mol, XLogP of -8.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-azaniumyl-3-carboxylatopropyl)azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate is sourced from PubChem (CID 58715057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).