1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C20H29N3O2 — CID 129424882

About 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129424882) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
• PubChem CID: 129424882
• Molecular Formula: C20H29N3O2
• Molecular Weight: 343.47 g/mol
• Exact Mass: 343.23
• IUPAC Name: 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
• SMILES: CN1CCC[C@H](CNC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-23-11-5-8-15(19(23)14-6-3-2-4-7-14)13-21-20(24)22-17-12-16-9-10-18(17)25-16/h2-4,6-7,15-19H,5,8-13H2,1H3,(H2,21,22,24)/t15-,16-,17+,18-,19+/m1/s1
• InChIKey: XIOXWQWCUUAPLK-FQBWVUSXSA-N
• XLogP: 2.69
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?

The IUPAC name of 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129424882) is 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

What is the SMILES notation for 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?

The canonical SMILES for 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is CN1CCC[C@H](CNC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)[C@@H]1c1ccccc1.

What is the InChIKey of 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?

The InChIKey is XIOXWQWCUUAPLK-FQBWVUSXSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-23-11-5-8-15(19(23)14-6-3-2-4-7-14)13-21-20(24)22-17-12-16-9-10-18(17)25-16/h2-4,6-7,15-19H,5,8-13H2,1H3,(H2,21,22,24)/t15-,16-,17+,18-,19+/m1/s1.

What are the key properties of 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?

1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 343.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).