methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C24H26FNO6 — CID 90620140

IUPACmethyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C24H26FNO6/c1-24(2)12-15-7-6-10-20(22(15)32-24)30-14-21(27)26-13-16(11-18(26)23(28)29-3)31-19-9-5-4-8-17(19)25/h4-10,16,18H,11-14H2,1-3H3
InChIKeyWIPSMWXNHPQSQA-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.14
Rot. Bonds6

About methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620140) has the molecular formula C24H26FNO6 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620140
Molecular FormulaC24H26FNO6
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Namemethyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C24H26FNO6/c1-24(2)12-15-7-6-10-20(22(15)32-24)30-14-21(27)26-13-16(11-18(26)23(28)29-3)31-19-9-5-4-8-17(19)25/h4-10,16,18H,11-14H2,1-3H3
InChIKeyWIPSMWXNHPQSQA-UHFFFAOYSA-N
XLogP3.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 122273090
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004
methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875107
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247016

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620140) is methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is WIPSMWXNHPQSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO6/c1-24(2)12-15-7-6-10-20(22(15)32-24)30-14-21(27)26-13-16(11-18(26)23(28)29-3)31-19-9-5-4-8-17(19)25/h4-10,16,18H,11-14H2,1-3H3.
What are the key properties of methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).