1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid

C21H24N2O6 — CID 168974819

IUPAC1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid
SMILESCOCCCc1cnc(-c2ccc3c(c2)OCO3)c(N2CC(OC)(C(=O)O)C2)c1
InChIInChI=1S/C21H24N2O6/c1-26-7-3-4-14-8-16(23-11-21(12-23,27-2)20(24)25)19(22-10-14)15-5-6-17-18(9-15)29-13-28-17/h5-6,8-10H,3-4,7,11-13H2,1-2H3,(H,24,25)
InChIKeyXNORQYBUPWWQDP-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.35
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid

1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid (PubChem CID 168974819) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid
PubChem CID168974819
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid
SMILESCOCCCc1cnc(-c2ccc3c(c2)OCO3)c(N2CC(OC)(C(=O)O)C2)c1
InChIInChI=1S/C21H24N2O6/c1-26-7-3-4-14-8-16(23-11-21(12-23,27-2)20(24)25)19(22-10-14)15-5-6-17-18(9-15)29-13-28-17/h5-6,8-10H,3-4,7,11-13H2,1-2H3,(H,24,25)
InChIKeyXNORQYBUPWWQDP-UHFFFAOYSA-N
XLogP2.35
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid (CID 168974819) is 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid is COCCCc1cnc(-c2ccc3c(c2)OCO3)c(N2CC(OC)(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid?
The InChIKey is XNORQYBUPWWQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-26-7-3-4-14-8-16(23-11-21(12-23,27-2)20(24)25)19(22-10-14)15-5-6-17-18(9-15)29-13-28-17/h5-6,8-10H,3-4,7,11-13H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid?
1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid is sourced from PubChem (CID 168974819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).