1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone

C19H23F2NO4 — CID 167321523

IUPAC1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
SMILESCCOC(OC)(OCC)C(=O)c1c(F)c(F)cn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H23F2NO4/c1-5-25-19(24-4,26-6-2)18(23)17-16(21)15(20)12-22(17)13(3)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyRAZCCGHNTGZGIN-CYBMUJFWSA-N
MW367.39 g/mol
LogP3.93
Rot. Bonds9

About 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone

1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone (PubChem CID 167321523) has the molecular formula C19H23F2NO4 and a molecular weight of 367.39 g/mol. Its IUPAC name is 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone.

Molecular Properties

Compound Name1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
PubChem CID167321523
Molecular FormulaC19H23F2NO4
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
SMILESCCOC(OC)(OCC)C(=O)c1c(F)c(F)cn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H23F2NO4/c1-5-25-19(24-4,26-6-2)18(23)17-16(21)15(20)12-22(17)13(3)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyRAZCCGHNTGZGIN-CYBMUJFWSA-N
XLogP3.93
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
5-ethoxy-3-(1-phenylethyl)-1,3-oxazol-2-one
CID 22728492
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
2-ethoxy-2-methyl-3,3-diphenylpropanoic acid
CID 115590588

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone?
The IUPAC name of 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone (CID 167321523) is 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone.
What is the SMILES notation for 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone?
The canonical SMILES for 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone is CCOC(OC)(OCC)C(=O)c1c(F)c(F)cn1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone?
The InChIKey is RAZCCGHNTGZGIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23F2NO4/c1-5-25-19(24-4,26-6-2)18(23)17-16(21)15(20)12-22(17)13(3)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone?
1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone has a molecular weight of 367.39 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone is sourced from PubChem (CID 167321523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).