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

C18H26N2O2 — CID 95136716

IUPAC1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CC[C@](O)(c3ccccc3C)C2)CC1
InChIInChI=1S/C18H26N2O2/c1-14-5-3-4-6-17(14)18(22)9-12-20(13-18)16-7-10-19(11-8-16)15(2)21/h3-6,16,22H,7-13H2,1-2H3/t18-/m1/s1
InChIKeyHMCGNNJBYWGFLK-GOSISDBHSA-N
MW302.42 g/mol
LogP1.90
Rot. Bonds2

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

1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 95136716) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID95136716
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CC[C@](O)(c3ccccc3C)C2)CC1
InChIInChI=1S/C18H26N2O2/c1-14-5-3-4-6-17(14)18(22)9-12-20(13-18)16-7-10-19(11-8-16)15(2)21/h3-6,16,22H,7-13H2,1-2H3/t18-/m1/s1
InChIKeyHMCGNNJBYWGFLK-GOSISDBHSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 95136716) is 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CC[C@](O)(c3ccccc3C)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is HMCGNNJBYWGFLK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-5-3-4-6-17(14)18(22)9-12-20(13-18)16-7-10-19(11-8-16)15(2)21/h3-6,16,22H,7-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95136716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).