(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid

C11H19NO4 — CID 14654439

IUPAC(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid
SMILESCCCCCCN1[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO4/c1-2-3-4-5-6-12-8(10(13)14)7-9(12)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9+
InChIKeyHZAZZMJJFWJBDT-DTORHVGOSA-N
MW229.28 g/mol
LogP1.18
Rot. Bonds7

About (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid

(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid (PubChem CID 14654439) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid
PubChem CID14654439
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid
SMILESCCCCCCN1[C@@H](C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO4/c1-2-3-4-5-6-12-8(10(13)14)7-9(12)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9+
InChIKeyHZAZZMJJFWJBDT-DTORHVGOSA-N
XLogP1.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid (CID 14654439) is (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid is CCCCCCN1[C@@H](C(=O)O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid?
The InChIKey is HZAZZMJJFWJBDT-DTORHVGOSA-N. The full InChI is InChI=1S/C11H19NO4/c1-2-3-4-5-6-12-8(10(13)14)7-9(12)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9+.
What are the key properties of (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid?
(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid is sourced from PubChem (CID 14654439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).