5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one

C16H21NO3 — CID 10468638

IUPAC5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
SMILESO=C(CCCCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C16H21NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h7-8,11H,1-6,9-10,12H2
InChIKeySUUYFWPFLGFWRW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.75
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one

5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 10468638) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
PubChem CID10468638
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
SMILESO=C(CCCCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C16H21NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h7-8,11H,1-6,9-10,12H2
InChIKeySUUYFWPFLGFWRW-UHFFFAOYSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
15-(3,4-dihydroxyphenyl)-1-pyrrolidin-1-ylpentadecan-1-one
CID 10573249
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one (CID 10468638) is 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one is O=C(CCCCc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is SUUYFWPFLGFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h7-8,11H,1-6,9-10,12H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one?
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 10468638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).