(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone

C16H21NO3 — CID 164629598

IUPAC(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
SMILESCC1(C)COc2ccc(C(=O)N3CC[C@](C)(O)C3)cc21
InChIInChI=1S/C16H21NO3/c1-15(2)10-20-13-5-4-11(8-12(13)15)14(18)17-7-6-16(3,19)9-17/h4-5,8,19H,6-7,9-10H2,1-3H3/t16-/m0/s1
InChIKeyZWVBIBIHCDVOLN-INIZCTEOSA-N
MW275.35 g/mol
LogP1.95
Rot. Bonds1

About (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone

(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone (PubChem CID 164629598) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
PubChem CID164629598
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
SMILESCC1(C)COc2ccc(C(=O)N3CC[C@](C)(O)C3)cc21
InChIInChI=1S/C16H21NO3/c1-15(2)10-20-13-5-4-11(8-12(13)15)14(18)17-7-6-16(3,19)9-17/h4-5,8,19H,6-7,9-10H2,1-3H3/t16-/m0/s1
InChIKeyZWVBIBIHCDVOLN-INIZCTEOSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 103766238
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone (CID 164629598) is (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone is CC1(C)COc2ccc(C(=O)N3CC[C@](C)(O)C3)cc21.
What is the InChIKey of (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is ZWVBIBIHCDVOLN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2)10-20-13-5-4-11(8-12(13)15)14(18)17-7-6-16(3,19)9-17/h4-5,8,19H,6-7,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone?
(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 164629598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).