[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone

C13H14F3NO3 — CID 128971128

IUPAC[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C13H14F3NO3/c1-20-8-2-7(6-18)17(5-8)13(19)9-3-11(15)12(16)4-10(9)14/h3-4,7-8,18H,2,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyQGKHPOJZKZLRCP-JGVFFNPUSA-N
MW289.25 g/mol
LogP1.33
Rot. Bonds3

About [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone (PubChem CID 128971128) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
PubChem CID128971128
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C13H14F3NO3/c1-20-8-2-7(6-18)17(5-8)13(19)9-3-11(15)12(16)4-10(9)14/h3-4,7-8,18H,2,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyQGKHPOJZKZLRCP-JGVFFNPUSA-N
XLogP1.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone (CID 128971128) is [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2cc(F)c(F)cc2F)C1.
What is the InChIKey of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The InChIKey is QGKHPOJZKZLRCP-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-20-8-2-7(6-18)17(5-8)13(19)9-3-11(15)12(16)4-10(9)14/h3-4,7-8,18H,2,5-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone has a molecular weight of 289.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 128971128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).