2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone

C16H21ClN2O3 — CID 110108168

IUPAC2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C16H21ClN2O3/c17-12-5-1-2-6-15(12)22-11-16(21)19-9-13(14(20)10-19)18-7-3-4-8-18/h1-2,5-6,13-14,20H,3-4,7-11H2/t13-,14-/m1/s1
InChIKeyLSSRQGZWTHTARG-ZIAGYGMSSA-N
MW324.81 g/mol
LogP1.39
Rot. Bonds4

About 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone

2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone (PubChem CID 110108168) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
PubChem CID110108168
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C16H21ClN2O3/c17-12-5-1-2-6-15(12)22-11-16(21)19-9-13(14(20)10-19)18-7-3-4-8-18/h1-2,5-6,13-14,20H,3-4,7-11H2/t13-,14-/m1/s1
InChIKeyLSSRQGZWTHTARG-ZIAGYGMSSA-N
XLogP1.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
2-(2-chlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 973581
2-(2-chlorophenoxy)-1-morpholin-4-ylethanone
CID 905479
2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 134709106
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
2-ethoxy-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108181
1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91773834
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
1-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110366169
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 106671784
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone (CID 110108168) is 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone is O=C(COc1ccccc1Cl)N1C[C@@H](O)[C@H](N2CCCC2)C1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
The InChIKey is LSSRQGZWTHTARG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-12-5-1-2-6-15(12)22-11-16(21)19-9-13(14(20)10-19)18-7-3-4-8-18/h1-2,5-6,13-14,20H,3-4,7-11H2/t13-,14-/m1/s1.
What are the key properties of 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone?
2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone has a molecular weight of 324.81 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110108168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).