(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

C21H31FN2O2 — CID 98734816

About (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98734816) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 98734816
• Molecular Formula: C21H31FN2O2
• Molecular Weight: 362.49 g/mol
• Exact Mass: 362.24
• IUPAC Name: (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
• SMILES: O[C@@H](COC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C21H31FN2O2/c22-20-3-1-2-4-21(20)24-9-7-23(8-10-24)13-19(25)15-26-14-18-12-16-5-6-17(18)11-16/h1-4,16-19,25H,5-15H2/t16-,17-,18+,19+/m0/s1
• InChIKey: IRPSXXUTGTVXBT-INDMIFKZSA-N
• XLogP: 2.76
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.49
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 98734816) is (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is O[C@@H](COC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(c2ccccc2F)CC1.

What is the InChIKey of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

The InChIKey is IRPSXXUTGTVXBT-INDMIFKZSA-N. The full InChI is InChI=1S/C21H31FN2O2/c22-20-3-1-2-4-21(20)24-9-7-23(8-10-24)13-19(25)15-26-14-18-12-16-5-6-17(18)11-16/h1-4,16-19,25H,5-15H2/t16-,17-,18+,19+/m0/s1.

What are the key properties of (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?

(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 362.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98734816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).