(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid

C22H19NO6 — CID 87762915

IUPAC(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(C(=O)N3CCC[C@H]3C(=O)O)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C22H19NO6/c1-27-13-4-5-14-16(9-13)15-10-20-19(28-11-29-20)8-12(15)7-17(14)21(24)23-6-2-3-18(23)22(25)26/h4-5,7-10,18H,2-3,6,11H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyRYTBUZJSNZRHQA-SFHVURJKSA-N
MW393.40 g/mol
LogP3.42
Rot. Bonds3

About (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 87762915) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID87762915
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(C(=O)N3CCC[C@H]3C(=O)O)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C22H19NO6/c1-27-13-4-5-14-16(9-13)15-10-20-19(28-11-29-20)8-12(15)7-17(14)21(24)23-6-2-3-18(23)22(25)26/h4-5,7-10,18H,2-3,6,11H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyRYTBUZJSNZRHQA-SFHVURJKSA-N
XLogP3.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid 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 (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 87762915) is (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid is COc1ccc2c(C(=O)N3CCC[C@H]3C(=O)O)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RYTBUZJSNZRHQA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19NO6/c1-27-13-4-5-14-16(9-13)15-10-20-19(28-11-29-20)8-12(15)7-17(14)21(24)23-6-2-3-18(23)22(25)26/h4-5,7-10,18H,2-3,6,11H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87762915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).