1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one

C20H28N2O3 — CID 119773302

IUPAC1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCCC1c1ccc2c(c1)OCO2)C1CCCNC1
InChIInChI=1S/C20H28N2O3/c1-14(16-4-2-8-21-12-16)10-20(23)22-9-3-5-17(22)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,21H,2-5,8-10,12-13H2,1H3
InChIKeyFJXCJSSIBBWKAE-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.10
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one

1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one (PubChem CID 119773302) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
PubChem CID119773302
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)N1CCCC1c1ccc2c(c1)OCO2)C1CCCNC1
InChIInChI=1S/C20H28N2O3/c1-14(16-4-2-8-21-12-16)10-20(23)22-9-3-5-17(22)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,21H,2-5,8-10,12-13H2,1H3
InChIKeyFJXCJSSIBBWKAE-UHFFFAOYSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119703462
3-piperidin-3-yl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 81047905
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119699863
1-[2-(3-methylphenyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119721910
N,N-dimethyl-1-(3-piperidin-3-ylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119697659
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119872621
2-[1-(3-piperidin-3-ylbutanoyl)pyrrolidin-2-yl]acetic acid
CID 81043675
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120610436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one (CID 119773302) is 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one is CC(CC(=O)N1CCCC1c1ccc2c(c1)OCO2)C1CCCNC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
The InChIKey is FJXCJSSIBBWKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(16-4-2-8-21-12-16)10-20(23)22-9-3-5-17(22)15-6-7-18-19(11-15)25-13-24-18/h6-7,11,14,16-17,21H,2-5,8-10,12-13H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one?
1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one has a molecular weight of 344.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 119773302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).