1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone

C21H32N2O2 — CID 95127261

IUPAC1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
SMILESCCCN1CCC(CC(=O)N2CC[C@](O)(c3ccccc3C)C2)CC1
InChIInChI=1S/C21H32N2O2/c1-3-11-22-12-8-18(9-13-22)15-20(24)23-14-10-21(25,16-23)19-7-5-4-6-17(19)2/h4-7,18,25H,3,8-16H2,1-2H3/t21-/m1/s1
InChIKeyFCUZKXSSYMCBGY-OAQYLSRUSA-N
MW344.50 g/mol
LogP2.93
Rot. Bonds5

About 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone

1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone (PubChem CID 95127261) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
PubChem CID95127261
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
SMILESCCCN1CCC(CC(=O)N2CC[C@](O)(c3ccccc3C)C2)CC1
InChIInChI=1S/C21H32N2O2/c1-3-11-22-12-8-18(9-13-22)15-20(24)23-14-10-21(25,16-23)19-7-5-4-6-17(19)2/h4-7,18,25H,3,8-16H2,1-2H3/t21-/m1/s1
InChIKeyFCUZKXSSYMCBGY-OAQYLSRUSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone (CID 95127261) is 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone is CCCN1CCC(CC(=O)N2CC[C@](O)(c3ccccc3C)C2)CC1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone?
The InChIKey is FCUZKXSSYMCBGY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-3-11-22-12-8-18(9-13-22)15-20(24)23-14-10-21(25,16-23)19-7-5-4-6-17(19)2/h4-7,18,25H,3,8-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone?
1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone has a molecular weight of 344.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone is sourced from PubChem (CID 95127261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).