1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine

C15H21NO2 — CID 171532368

IUPAC1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
SMILESCC(c1ccc2c(c1)OCO2)C(C)N1CCCC1
InChIInChI=1S/C15H21NO2/c1-11(12(2)16-7-3-4-8-16)13-5-6-14-15(9-13)18-10-17-14/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyMAJDBUPTUYYQRR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.00
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine

1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine (PubChem CID 171532368) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
PubChem CID171532368
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
SMILESCC(c1ccc2c(c1)OCO2)C(C)N1CCCC1
InChIInChI=1S/C15H21NO2/c1-11(12(2)16-7-3-4-8-16)13-5-6-14-15(9-13)18-10-17-14/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyMAJDBUPTUYYQRR-UHFFFAOYSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine 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

1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
CID 171532316
1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
CID 171532336
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol
CID 6917732
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine (CID 171532368) is 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine is CC(c1ccc2c(c1)OCO2)C(C)N1CCCC1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine?
The InChIKey is MAJDBUPTUYYQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(12(2)16-7-3-4-8-16)13-5-6-14-15(9-13)18-10-17-14/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine?
1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine has a molecular weight of 247.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine is sourced from PubChem (CID 171532368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).