3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one

C16H19NO3 — CID 164631299

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one
SMILESCC[C@H]1C=CCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO3/c1-2-13-4-3-9-17(13)16(18)8-6-12-5-7-14-15(10-12)20-11-19-14/h3-5,7,10,13H,2,6,8-9,11H2,1H3/t13-/m0/s1
InChIKeyIUCPBNUCDPDSMB-ZDUSSCGKSA-N
MW273.33 g/mol
LogP2.52
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one (PubChem CID 164631299) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one
PubChem CID164631299
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one
SMILESCC[C@H]1C=CCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO3/c1-2-13-4-3-9-17(13)16(18)8-6-12-5-7-14-15(10-12)20-11-19-14/h3-5,7,10,13H,2,6,8-9,11H2,1H3/t13-/m0/s1
InChIKeyIUCPBNUCDPDSMB-ZDUSSCGKSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one (CID 164631299) is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one is CC[C@H]1C=CCN1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one?
The InChIKey is IUCPBNUCDPDSMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-13-4-3-9-17(13)16(18)8-6-12-5-7-14-15(10-12)20-11-19-14/h3-5,7,10,13H,2,6,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-ethyl-2,5-dihydropyrrol-1-yl]propan-1-one is sourced from PubChem (CID 164631299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).