(3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

C19H30N2O4 — CID 95198990

About (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

(3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 95198990) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• PubChem CID: 95198990
• Molecular Formula: C19H30N2O4
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.22
• IUPAC Name: (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• SMILES: COc1cccc(CN2CCC[C@](O)(CNC(C)(C)C)C2=O)c1OC
• InChI: InChI=1S/C19H30N2O4/c1-18(2,3)20-13-19(23)10-7-11-21(17(19)22)12-14-8-6-9-15(24-4)16(14)25-5/h6,8-9,20,23H,7,10-13H2,1-5H3/t19-/m0/s1
• InChIKey: YBSAGNAIQCPHTE-IBGZPJMESA-N
• XLogP: 1.95
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

The IUPAC name of (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 95198990) is (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

What is the SMILES notation for (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

The canonical SMILES for (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1cccc(CN2CCC[C@](O)(CNC(C)(C)C)C2=O)c1OC.

What is the InChIKey of (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

The InChIKey is YBSAGNAIQCPHTE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N2O4/c1-18(2,3)20-13-19(23)10-7-11-21(17(19)22)12-14-8-6-9-15(24-4)16(14)25-5/h6,8-9,20,23H,7,10-13H2,1-5H3/t19-/m0/s1.

What are the key properties of (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

(3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 350.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 95198990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).