2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone

C17H21NO3 — CID 166277844

IUPAC2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone
SMILESCc1ccccc1C1=CCN(C(=O)C[C@@H]2COC[C@H]2O)C1
InChIInChI=1S/C17H21NO3/c1-12-4-2-3-5-15(12)13-6-7-18(9-13)17(20)8-14-10-21-11-16(14)19/h2-6,14,16,19H,7-11H2,1H3/t14-,16-/m1/s1
InChIKeyACZASLWPQMWTFJ-GDBMZVCRSA-N
MW287.36 g/mol
LogP1.62
Rot. Bonds3

About 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone

2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 166277844) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID166277844
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone
SMILESCc1ccccc1C1=CCN(C(=O)C[C@@H]2COC[C@H]2O)C1
InChIInChI=1S/C17H21NO3/c1-12-4-2-3-5-15(12)13-6-7-18(9-13)17(20)8-14-10-21-11-16(14)19/h2-6,14,16,19H,7-11H2,1H3/t14-,16-/m1/s1
InChIKeyACZASLWPQMWTFJ-GDBMZVCRSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone (CID 166277844) is 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone is Cc1ccccc1C1=CCN(C(=O)C[C@@H]2COC[C@H]2O)C1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is ACZASLWPQMWTFJ-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-4-2-3-5-15(12)13-6-7-18(9-13)17(20)8-14-10-21-11-16(14)19/h2-6,14,16,19H,7-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 287.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 166277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).