(2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone

C20H20FNO4 — CID 167321650

IUPAC(2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone
SMILESCC#CCOC1(C(=O)c2c(F)ccn2[C@H](C)c2ccccc2)OCCO1
InChIInChI=1S/C20H20FNO4/c1-3-4-12-24-20(25-13-14-26-20)19(23)18-17(21)10-11-22(18)15(2)16-8-6-5-7-9-16/h5-11,15H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyNCXDTKQYOCJGQL-OAHLLOKOSA-N
MW357.38 g/mol
LogP3.16
Rot. Bonds6

About (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone

(2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone (PubChem CID 167321650) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone
PubChem CID167321650
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone
SMILESCC#CCOC1(C(=O)c2c(F)ccn2[C@H](C)c2ccccc2)OCCO1
InChIInChI=1S/C20H20FNO4/c1-3-4-12-24-20(25-13-14-26-20)19(23)18-17(21)10-11-22(18)15(2)16-8-6-5-7-9-16/h5-11,15H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyNCXDTKQYOCJGQL-OAHLLOKOSA-N
XLogP3.16
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-(2-methoxy-1,3-dioxolan-2-yl)methanone
CID 167321296
but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321193
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321279
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325870
(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325616
(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325799
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-(oxetan-3-yloxy)ethanone
CID 167321556
(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325800
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
CID 167321523
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522

Frequently Asked Questions

What is the IUPAC name of (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone?
The IUPAC name of (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone (CID 167321650) is (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone.
What is the SMILES notation for (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone?
The canonical SMILES for (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone is CC#CCOC1(C(=O)c2c(F)ccn2[C@H](C)c2ccccc2)OCCO1.
What is the InChIKey of (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone?
The InChIKey is NCXDTKQYOCJGQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-3-4-12-24-20(25-13-14-26-20)19(23)18-17(21)10-11-22(18)15(2)16-8-6-5-7-9-16/h5-11,15H,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone?
(2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone has a molecular weight of 357.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-2-ynoxy-1,3-dioxolan-2-yl)-[3-fluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]methanone is sourced from PubChem (CID 167321650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).