[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C17H20F3NO2 — CID 97077886

IUPAC[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)N1CC[C@H](CCO)C1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)13-3-1-12(2-4-13)14-9-15(14)16(23)21-7-5-11(10-21)6-8-22/h1-4,11,14-15,22H,5-10H2/t11-,14-,15-/m1/s1
InChIKeyNDOPOOUJYQILPI-KCPJHIHWSA-N
MW327.35 g/mol
LogP3.04
Rot. Bonds4

About [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 97077886) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID97077886
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)N1CC[C@H](CCO)C1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)13-3-1-12(2-4-13)14-9-15(14)16(23)21-7-5-11(10-21)6-8-22/h1-4,11,14-15,22H,5-10H2/t11-,14-,15-/m1/s1
InChIKeyNDOPOOUJYQILPI-KCPJHIHWSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 97077886) is [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)N1CC[C@H](CCO)C1.
What is the InChIKey of [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is NDOPOOUJYQILPI-KCPJHIHWSA-N. The full InChI is InChI=1S/C17H20F3NO2/c18-17(19,20)13-3-1-12(2-4-13)14-9-15(14)16(23)21-7-5-11(10-21)6-8-22/h1-4,11,14-15,22H,5-10H2/t11-,14-,15-/m1/s1.
What are the key properties of [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 327.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 97077886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).