2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone

C14H17F2NO3 — CID 128984802

IUPAC2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C14H17F2NO3/c1-20-12-6-11(8-18)17(7-12)14(19)4-9-2-3-10(15)5-13(9)16/h2-3,5,11-12,18H,4,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyPKJPQDFCBWXLIH-NWDGAFQWSA-N
MW285.29 g/mol
LogP1.12
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 128984802) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID128984802
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C14H17F2NO3/c1-20-12-6-11(8-18)17(7-12)14(19)4-9-2-3-10(15)5-13(9)16/h2-3,5,11-12,18H,4,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyPKJPQDFCBWXLIH-NWDGAFQWSA-N
XLogP1.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone (CID 128984802) is 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(F)cc2F)C1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is PKJPQDFCBWXLIH-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-20-12-6-11(8-18)17(7-12)14(19)4-9-2-3-10(15)5-13(9)16/h2-3,5,11-12,18H,4,6-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 285.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128984802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).