1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

C23H28N2O3 — CID 70708279

IUPAC1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)n(-c2ccc(C(=O)N3C[C@@H](C)[C@](O)(C4CC4)C3)cc2)c1C
InChIInChI=1S/C23H28N2O3/c1-14-12-24(13-23(14,28)19-7-8-19)22(27)18-5-9-20(10-6-18)25-15(2)11-21(16(25)3)17(4)26/h5-6,9-11,14,19,28H,7-8,12-13H2,1-4H3/t14-,23+/m1/s1
InChIKeyXROJFDSTEBKFHW-FATZIPQQSA-N
MW380.49 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone

1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 70708279) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID70708279
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)n(-c2ccc(C(=O)N3C[C@@H](C)[C@](O)(C4CC4)C3)cc2)c1C
InChIInChI=1S/C23H28N2O3/c1-14-12-24(13-23(14,28)19-7-8-19)22(27)18-5-9-20(10-6-18)25-15(2)11-21(16(25)3)17(4)26/h5-6,9-11,14,19,28H,7-8,12-13H2,1-4H3/t14-,23+/m1/s1
InChIKeyXROJFDSTEBKFHW-FATZIPQQSA-N
XLogP3.53
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 70708279) is 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1cc(C)n(-c2ccc(C(=O)N3C[C@@H](C)[C@](O)(C4CC4)C3)cc2)c1C.
What is the InChIKey of 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XROJFDSTEBKFHW-FATZIPQQSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-14-12-24(13-23(14,28)19-7-8-19)22(27)18-5-9-20(10-6-18)25-15(2)11-21(16(25)3)17(4)26/h5-6,9-11,14,19,28H,7-8,12-13H2,1-4H3/t14-,23+/m1/s1.
What are the key properties of 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone?
1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 70708279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).