1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine

C21H34BNO3 — CID 113418523

IUPAC1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine
SMILESCCCC1CCN(Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC)C1
InChIInChI=1S/C21H34BNO3/c1-7-8-16-11-12-23(14-16)15-17-13-18(9-10-19(17)24-6)22-25-20(2,3)21(4,5)26-22/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3
InChIKeyRHNAVYGUFIUXMA-UHFFFAOYSA-N
MW359.32 g/mol
LogP3.62
Rot. Bonds6

About 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine

1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine (PubChem CID 113418523) has the molecular formula C21H34BNO3 and a molecular weight of 359.32 g/mol. Its IUPAC name is 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine.

Molecular Properties

Compound Name1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine
PubChem CID113418523
Molecular FormulaC21H34BNO3
Molecular Weight359.32 g/mol
Exact Mass359.26
IUPAC Name1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine
SMILESCCCC1CCN(Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC)C1
InChIInChI=1S/C21H34BNO3/c1-7-8-16-11-12-23(14-16)15-17-13-18(9-10-19(17)24-6)22-25-20(2,3)21(4,5)26-22/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3
InChIKeyRHNAVYGUFIUXMA-UHFFFAOYSA-N
XLogP3.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,6-dimethylmorpholine
CID 113249409
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
2-[4-methoxy-3-[(3-methoxycyclohexyl)oxymethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249701
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 115970486
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
CID 169422720
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
1-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 82159596

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine?
The IUPAC name of 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine (CID 113418523) is 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine.
What is the SMILES notation for 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine?
The canonical SMILES for 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine is CCCC1CCN(Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC)C1.
What is the InChIKey of 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine?
The InChIKey is RHNAVYGUFIUXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO3/c1-7-8-16-11-12-23(14-16)15-17-13-18(9-10-19(17)24-6)22-25-20(2,3)21(4,5)26-22/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3.
What are the key properties of 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine?
1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine has a molecular weight of 359.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propylpyrrolidine is sourced from PubChem (CID 113418523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).