1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone

C19H19NO3 — CID 32822886

IUPAC1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H19NO3/c21-19(15-8-9-17-18(12-15)23-13-22-17)20-10-4-7-16(20)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2/t16-/m0/s1
InChIKeyVQGKSDPOORUNND-INIZCTEOSA-N
MW309.37 g/mol
LogP3.26
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone (PubChem CID 32822886) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
PubChem CID32822886
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H19NO3/c21-19(15-8-9-17-18(12-15)23-13-22-17)20-10-4-7-16(20)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2/t16-/m0/s1
InChIKeyVQGKSDPOORUNND-INIZCTEOSA-N
XLogP3.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
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
N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24688228
(2-benzylpyrrolidin-1-yl)-[4-[(dimethylamino)methyl]phenyl]methanone
CID 75402551
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788
3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride
CID 2893298
4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 23850341

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone (CID 32822886) is 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC[C@H]1Cc1ccccc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone?
The InChIKey is VQGKSDPOORUNND-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19(15-8-9-17-18(12-15)23-13-22-17)20-10-4-7-16(20)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,16H,4,7,10-11,13H2/t16-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone has a molecular weight of 309.37 g/mol, XLogP of 3.26, 3 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-[(2S)-2-benzylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 32822886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).