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

C18H24FN3O2 — CID 95610415

IUPAC(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](COCc1ccccc1F)CN1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H24FN3O2/c19-18-7-2-1-5-15(18)13-24-14-17(23)12-21-9-3-6-16(21)11-22-10-4-8-20-22/h1-2,4-5,7-8,10,16-17,23H,3,6,9,11-14H2/t16-,17+/m1/s1
InChIKeyXMMKZRHMRQDIJS-SJORKVTESA-N
MW333.41 g/mol
LogP2.06
Rot. Bonds8

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

(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 95610415) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID95610415
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@H](COCc1ccccc1F)CN1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H24FN3O2/c19-18-7-2-1-5-15(18)13-24-14-17(23)12-21-9-3-6-16(21)11-22-10-4-8-20-22/h1-2,4-5,7-8,10,16-17,23H,3,6,9,11-14H2/t16-,17+/m1/s1
InChIKeyXMMKZRHMRQDIJS-SJORKVTESA-N
XLogP2.06
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 95610415) is (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is O[C@H](COCc1ccccc1F)CN1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is XMMKZRHMRQDIJS-SJORKVTESA-N. The full InChI is InChI=1S/C18H24FN3O2/c19-18-7-2-1-5-15(18)13-24-14-17(23)12-21-9-3-6-16(21)11-22-10-4-8-20-22/h1-2,4-5,7-8,10,16-17,23H,3,6,9,11-14H2/t16-,17+/m1/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 333.41 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 95610415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).