6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol

C19H21NO4 — CID 5135683

IUPAC6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc(C(c2cc3c(cc2O)OCO3)N2CCCC2)c1
InChIInChI=1S/C19H21NO4/c1-22-14-6-4-5-13(9-14)19(20-7-2-3-8-20)15-10-17-18(11-16(15)21)24-12-23-17/h4-6,9-11,19,21H,2-3,7-8,12H2,1H3
InChIKeyMALIRUNNORZXCE-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.31
Rot. Bonds4

About 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol

6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 5135683) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID5135683
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc(C(c2cc3c(cc2O)OCO3)N2CCCC2)c1
InChIInChI=1S/C19H21NO4/c1-22-14-6-4-5-13(9-14)19(20-7-2-3-8-20)15-10-17-18(11-16(15)21)24-12-23-17/h4-6,9-11,19,21H,2-3,7-8,12H2,1H3
InChIKeyMALIRUNNORZXCE-UHFFFAOYSA-N
XLogP3.31
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449
1-(1,3-benzodioxol-5-yl)-N-[5-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 174730912
6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 29135959
6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 135368615
1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
1-[(3-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3889238
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3970675
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 7584187
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol (CID 5135683) is 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol is COc1cccc(C(c2cc3c(cc2O)OCO3)N2CCCC2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is MALIRUNNORZXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-14-6-4-5-13(9-14)19(20-7-2-3-8-20)15-10-17-18(11-16(15)21)24-12-23-17/h4-6,9-11,19,21H,2-3,7-8,12H2,1H3.
What are the key properties of 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 327.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 5135683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).