1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid

C15H19NO3 — CID 65071953

IUPAC1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid
SMILESCc1ccc(O)c2c1C(C)CC2N1CC(C(=O)O)C1
InChIInChI=1S/C15H19NO3/c1-8-3-4-12(17)14-11(5-9(2)13(8)14)16-6-10(7-16)15(18)19/h3-4,9-11,17H,5-7H2,1-2H3,(H,18,19)
InChIKeyGTJGKULYNJUHBG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.27
Rot. Bonds2

About 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid

1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid (PubChem CID 65071953) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid
PubChem CID65071953
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid
SMILESCc1ccc(O)c2c1C(C)CC2N1CC(C(=O)O)C1
InChIInChI=1S/C15H19NO3/c1-8-3-4-12(17)14-11(5-9(2)13(8)14)16-6-10(7-16)15(18)19/h3-4,9-11,17H,5-7H2,1-2H3,(H,18,19)
InChIKeyGTJGKULYNJUHBG-UHFFFAOYSA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid (CID 65071953) is 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid is Cc1ccc(O)c2c1C(C)CC2N1CC(C(=O)O)C1.
What is the InChIKey of 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid?
The InChIKey is GTJGKULYNJUHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-8-3-4-12(17)14-11(5-9(2)13(8)14)16-6-10(7-16)15(18)19/h3-4,9-11,17H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid?
1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 65071953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).