methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate

C23H23NO5 — CID 86625136

IUPACmethyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2cc3c(cc2c2cc(OC)ccc12)OCO3
InChIInChI=1S/C23H23NO5/c1-26-16-5-6-17-15(12-24-7-3-4-20(24)23(25)27-2)8-14-9-21-22(29-13-28-21)11-18(14)19(17)10-16/h5-6,8-11,20H,3-4,7,12-13H2,1-2H3/t20-/m0/s1
InChIKeyOCDHFJCQCSDWGR-FQEVSTJZSA-N
MW393.44 g/mol
LogP3.87
Rot. Bonds4

About methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 86625136) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID86625136
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namemethyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2cc3c(cc2c2cc(OC)ccc12)OCO3
InChIInChI=1S/C23H23NO5/c1-26-16-5-6-17-15(12-24-7-3-4-20(24)23(25)27-2)8-14-9-21-22(29-13-28-21)11-18(14)19(17)10-16/h5-6,8-11,20H,3-4,7,12-13H2,1-2H3/t20-/m0/s1
InChIKeyOCDHFJCQCSDWGR-FQEVSTJZSA-N
XLogP3.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-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 methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate (CID 86625136) is methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2cc3c(cc2c2cc(OC)ccc12)OCO3.
What is the InChIKey of methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is OCDHFJCQCSDWGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23NO5/c1-26-16-5-6-17-15(12-24-7-3-4-20(24)23(25)27-2)8-14-9-21-22(29-13-28-21)11-18(14)19(17)10-16/h5-6,8-11,20H,3-4,7,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86625136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).