1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

C15H18ClNO3 — CID 63396877

IUPAC1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC1CCCCl
InChIInChI=1S/C15H18ClNO3/c16-7-1-3-12-4-2-8-17(12)15(18)11-5-6-13-14(9-11)20-10-19-13/h5-6,9,12H,1-4,7-8,10H2
InChIKeyMLBMZZCMTOJJJK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.04
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (PubChem CID 63396877) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
PubChem CID63396877
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC1CCCCl
InChIInChI=1S/C15H18ClNO3/c16-7-1-3-12-4-2-8-17(12)15(18)11-5-6-13-14(9-11)20-10-19-13/h5-6,9,12H,1-4,7-8,10H2
InChIKeyMLBMZZCMTOJJJK-UHFFFAOYSA-N
XLogP3.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 113397336
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396240
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 63396194

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (CID 63396877) is 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCC1CCCCl.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The InChIKey is MLBMZZCMTOJJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-7-1-3-12-4-2-8-17(12)15(18)11-5-6-13-14(9-11)20-10-19-13/h5-6,9,12H,1-4,7-8,10H2.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone has a molecular weight of 295.77 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63396877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).