3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one

C16H21NO2 — CID 116570041

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
SMILESCC1(C(=O)CCc2ccc3c(c2)CCO3)CCNC1
InChIInChI=1S/C16H21NO2/c1-16(7-8-17-11-16)15(18)5-3-12-2-4-14-13(10-12)6-9-19-14/h2,4,10,17H,3,5-9,11H2,1H3
InChIKeyITDGKQLTVYUOED-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.12
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one (PubChem CID 116570041) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
PubChem CID116570041
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
SMILESCC1(C(=O)CCc2ccc3c(c2)CCO3)CCNC1
InChIInChI=1S/C16H21NO2/c1-16(7-8-17-11-16)15(18)5-3-12-2-4-14-13(10-12)6-9-19-14/h2,4,10,17H,3,5-9,11H2,1H3
InChIKeyITDGKQLTVYUOED-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpiperidin-3-yl)propan-1-one
CID 116569479
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-ethylpyrrolidin-2-yl)propan-1-one
CID 116608221
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoropyrrolidine
CID 112564401
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
CID 103455479
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
4-(2,3-dihydro-1-benzofuran-5-yl)-1-piperidin-4-ylbutan-2-one
CID 116559956
1-(3-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116570036
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoropiperidine
CID 112563003
N-(2,3-dihydro-1-benzofuran-5-yl)-3-propylpyrrolidine-3-carboxamide
CID 63140119
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopentane-1-carboxylic acid
CID 79426418
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylpyrrolidine-3-carboxamide
CID 63141698

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one (CID 116570041) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one is CC1(C(=O)CCc2ccc3c(c2)CCO3)CCNC1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one?
The InChIKey is ITDGKQLTVYUOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(7-8-17-11-16)15(18)5-3-12-2-4-14-13(10-12)6-9-19-14/h2,4,10,17H,3,5-9,11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one is sourced from PubChem (CID 116570041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).