2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide

C16H22F2N2O3 — CID 129380429

IUPAC2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide
SMILESCCOCCNC(=O)CN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H22F2N2O3/c1-2-23-6-5-19-16(22)10-20-9-12(21)8-15(20)13-7-11(17)3-4-14(13)18/h3-4,7,12,15,21H,2,5-6,8-10H2,1H3,(H,19,22)/t12-,15+/m0/s1
InChIKeyTWAUASTZILAKHW-SWLSCSKDSA-N
MW328.36 g/mol
LogP1.23
Rot. Bonds7

About 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide

2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide (PubChem CID 129380429) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide
PubChem CID129380429
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide
SMILESCCOCCNC(=O)CN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H22F2N2O3/c1-2-23-6-5-19-16(22)10-20-9-12(21)8-15(20)13-7-11(17)3-4-14(13)18/h3-4,7,12,15,21H,2,5-6,8-10H2,1H3,(H,19,22)/t12-,15+/m0/s1
InChIKeyTWAUASTZILAKHW-SWLSCSKDSA-N
XLogP1.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-2-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 129447287
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 129380422
5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
5-(2,5-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 167918948
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
(3R,5R)-1-tert-butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 158694292
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129397668
(3S,5S)-5-(2,5-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyrrolidin-3-ol
CID 129380364
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide?
The IUPAC name of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide (CID 129380429) is 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide.
What is the SMILES notation for 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide?
The canonical SMILES for 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide is CCOCCNC(=O)CN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide?
The InChIKey is TWAUASTZILAKHW-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-2-23-6-5-19-16(22)10-20-9-12(21)8-15(20)13-7-11(17)3-4-14(13)18/h3-4,7,12,15,21H,2,5-6,8-10H2,1H3,(H,19,22)/t12-,15+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide?
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide has a molecular weight of 328.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide is sourced from PubChem (CID 129380429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).