1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone

C16H23NO3 — CID 97026017

IUPAC1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCC[C@@]1(C)CCN(C(=O)COc2ccccc2OC)C1
InChIInChI=1S/C16H23NO3/c1-4-16(2)9-10-17(12-16)15(18)11-20-14-8-6-5-7-13(14)19-3/h5-8H,4,9-12H2,1-3H3/t16-/m0/s1
InChIKeyQXNDDYVOSLBDMJ-INIZCTEOSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds5

About 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 97026017) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID97026017
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCC[C@@]1(C)CCN(C(=O)COc2ccccc2OC)C1
InChIInChI=1S/C16H23NO3/c1-4-16(2)9-10-17(12-16)15(18)11-20-14-8-6-5-7-13(14)19-3/h5-8H,4,9-12H2,1-3H3/t16-/m0/s1
InChIKeyQXNDDYVOSLBDMJ-INIZCTEOSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylmorpholin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 86981388
2-[2-(aminomethyl)phenoxy]-1-(4-ethyl-4-methylpiperidin-1-yl)ethanone
CID 63157315
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2-methoxyphenoxy)ethanone
CID 82038149
2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-cyclopentyloxy-2-methoxybenzene;methyl 3-ethyl-3-methylpyrrolidine-1-carboxylate
CID 142074454
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 113075819
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 162633633
(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135113397
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 97026017) is 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone is CC[C@@]1(C)CCN(C(=O)COc2ccccc2OC)C1.
What is the InChIKey of 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is QXNDDYVOSLBDMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-16(2)9-10-17(12-16)15(18)11-20-14-8-6-5-7-13(14)19-3/h5-8H,4,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 97026017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).