1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C15H18FNO3 — CID 66363948

IUPAC1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC2Cc3cc(F)ccc3O2)C1
InChIInChI=1S/C15H18FNO3/c1-15(14(18)19)4-5-17(9-15)8-12-7-10-6-11(16)2-3-13(10)20-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,18,19)
InChIKeyAEDOFXMSMPWNCS-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.93
Rot. Bonds3

About 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 66363948) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID66363948
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC2Cc3cc(F)ccc3O2)C1
InChIInChI=1S/C15H18FNO3/c1-15(14(18)19)4-5-17(9-15)8-12-7-10-6-11(16)2-3-13(10)20-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,18,19)
InChIKeyAEDOFXMSMPWNCS-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-Tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 59577080
Methyl 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoate
CID 59577083
3-[3-(2-Tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 59577295
3-[4-(5-Fluoro-2-methylphenoxy)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 68964828
6-fluorospiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylic acid
CID 129284730
1-[3-(4-Fluorophenoxy)propyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147638
1-[2-(4-Fluorophenoxy)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147720
1-[(5-Fluoro-2-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63148116
3-Ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63148336
1-[2-(4-Fluorophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148405
3-Ethyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148518
3-Ethyl-1-[3-(4-fluorophenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63148523

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 66363948) is 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(CC2Cc3cc(F)ccc3O2)C1.
What is the InChIKey of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AEDOFXMSMPWNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(14(18)19)4-5-17(9-15)8-12-7-10-6-11(16)2-3-13(10)20-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,18,19).
What are the key properties of 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66363948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).