1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine

C17H23NO3 — CID 86621824

IUPAC1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine
SMILESC(=C/c1ccc2c(c1)COO2)\COCCCN1CCCC1
InChIInChI=1S/C17H23NO3/c1-2-9-18(8-1)10-4-12-19-11-3-5-15-6-7-17-16(13-15)14-20-21-17/h3,5-7,13H,1-2,4,8-12,14H2/b5-3+
InChIKeyGVQQFNBRRWFULL-HWKANZROSA-N
MW289.37 g/mol
LogP3.03
Rot. Bonds7

About 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine

1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine (PubChem CID 86621824) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine
PubChem CID86621824
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine
SMILESC(=C/c1ccc2c(c1)COO2)\COCCCN1CCCC1
InChIInChI=1S/C17H23NO3/c1-2-9-18(8-1)10-4-12-19-11-3-5-15-6-7-17-16(13-15)14-20-21-17/h3,5-7,13H,1-2,4,8-12,14H2/b5-3+
InChIKeyGVQQFNBRRWFULL-HWKANZROSA-N
XLogP3.03
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidine
CID 11978617
1-[3-[(E)-3-(4-chlorophenyl)prop-2-enoxy]propyl]piperidine
CID 175675430
1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine
CID 6445981
1-[3-[4-[4-(3-piperidin-1-ylprop-1-enyl)phenyl]phenoxy]propyl]piperidine
CID 68905693
5-butoxy-3H-1,2-benzodioxole
CID 88819864
1-[4-(3,4-dichlorophenyl)but-3-enyl]piperidine;hydrochloride
CID 139776337
2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 143322498
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
4-(3-butoxyprop-1-enyl)benzaldehyde
CID 54299174
N,N-dimethyl-4-[2-[6-(3-piperidin-1-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline
CID 123671128
(E)-5-(3H-1,2-benzodioxol-6-yl)-N-methylpent-4-en-2-amine
CID 18327738

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine (CID 86621824) is 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine is C(=C/c1ccc2c(c1)COO2)\COCCCN1CCCC1.
What is the InChIKey of 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine?
The InChIKey is GVQQFNBRRWFULL-HWKANZROSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-9-18(8-1)10-4-12-19-11-3-5-15-6-7-17-16(13-15)14-20-21-17/h3,5-7,13H,1-2,4,8-12,14H2/b5-3+.
What are the key properties of 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine?
1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine has a molecular weight of 289.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine is sourced from PubChem (CID 86621824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).