[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone

C13H14F3NO3 — CID 128985419

IUPAC[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C13H14F3NO3/c1-20-8-4-7(6-18)17(5-8)13(19)9-2-3-10(14)12(16)11(9)15/h2-3,7-8,18H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyQIXARTCUBIVPSJ-YUMQZZPRSA-N
MW289.25 g/mol
LogP1.33
Rot. Bonds3

About [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone

[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 128985419) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID128985419
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C13H14F3NO3/c1-20-8-4-7(6-18)17(5-8)13(19)9-2-3-10(14)12(16)11(9)15/h2-3,7-8,18H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyQIXARTCUBIVPSJ-YUMQZZPRSA-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 128985419) is [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone is CO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is QIXARTCUBIVPSJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-20-8-4-7(6-18)17(5-8)13(19)9-2-3-10(14)12(16)11(9)15/h2-3,7-8,18H,4-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-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,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 128985419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).