(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

C17H23FN4O2 — CID 95307671

About (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 95307671) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
• PubChem CID: 95307671
• Molecular Formula: C17H23FN4O2
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.18
• IUPAC Name: (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
• SMILES: O[C@H](COCc1ccccc1F)CN1CCC[C@@H]1Cn1cncn1
• InChI: InChI=1S/C17H23FN4O2/c18-17-6-2-1-4-14(17)10-24-11-16(23)9-21-7-3-5-15(21)8-22-13-19-12-20-22/h1-2,4,6,12-13,15-16,23H,3,5,7-11H2/t15-,16+/m1/s1
• InChIKey: QOCFLVRHKOKTRU-CVEARBPZSA-N
• XLogP: 1.46
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.40
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 95307671) is (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is O[C@H](COCc1ccccc1F)CN1CCC[C@@H]1Cn1cncn1.

What is the InChIKey of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?

The InChIKey is QOCFLVRHKOKTRU-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-17-6-2-1-4-14(17)10-24-11-16(23)9-21-7-3-5-15(21)8-22-13-19-12-20-22/h1-2,4,6,12-13,15-16,23H,3,5,7-11H2/t15-,16+/m1/s1.

What are the key properties of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?

(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 334.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 95307671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).