2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C17H24F2N2O2 — CID 70783404

IUPAC2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCN(C)C[C@@H]1CN(C(=O)Cc2cc(F)cc(F)c2)C[C@@H]1CO
InChIInChI=1S/C17H24F2N2O2/c1-3-20(2)8-13-9-21(10-14(13)11-22)17(23)6-12-4-15(18)7-16(19)5-12/h4-5,7,13-14,22H,3,6,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyUDPLMOFUGJKRIA-ZIAGYGMSSA-N
MW326.39 g/mol
LogP1.53
Rot. Bonds6

About 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70783404) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID70783404
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCN(C)C[C@@H]1CN(C(=O)Cc2cc(F)cc(F)c2)C[C@@H]1CO
InChIInChI=1S/C17H24F2N2O2/c1-3-20(2)8-13-9-21(10-14(13)11-22)17(23)6-12-4-15(18)7-16(19)5-12/h4-5,7,13-14,22H,3,6,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyUDPLMOFUGJKRIA-ZIAGYGMSSA-N
XLogP1.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 70783404) is 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCN(C)C[C@@H]1CN(C(=O)Cc2cc(F)cc(F)c2)C[C@@H]1CO.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UDPLMOFUGJKRIA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-3-20(2)8-13-9-21(10-14(13)11-22)17(23)6-12-4-15(18)7-16(19)5-12/h4-5,7,13-14,22H,3,6,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 326.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70783404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).