2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid

C15H20FNO5S — CID 166298318

IUPAC2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCOc1cccc(S(=O)(=O)N2CC(CC(=O)O)CC2(C)C)c1F
InChIInChI=1S/C15H20FNO5S/c1-15(2)8-10(7-13(18)19)9-17(15)23(20,21)12-6-4-5-11(22-3)14(12)16/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyJOBLQEANWHDAII-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.10
Rot. Bonds5

About 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 166298318) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID166298318
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCOc1cccc(S(=O)(=O)N2CC(CC(=O)O)CC2(C)C)c1F
InChIInChI=1S/C15H20FNO5S/c1-15(2)8-10(7-13(18)19)9-17(15)23(20,21)12-6-4-5-11(22-3)14(12)16/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyJOBLQEANWHDAII-UHFFFAOYSA-N
XLogP2.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxyphenyl)sulfonyl-5,5-dimethylmorpholin-2-yl]acetic acid
CID 166289300
2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 166298319
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
2-[1-(2-fluorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018480
2-fluoro-3-methoxybenzenesulfonamide
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2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 104818988
2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117457810
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
2-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]acetic acid
CID 84789631
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
2-[1-[(4-fluoro-2-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617654
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid (CID 166298318) is 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid is COc1cccc(S(=O)(=O)N2CC(CC(=O)O)CC2(C)C)c1F.
What is the InChIKey of 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is JOBLQEANWHDAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-15(2)8-10(7-13(18)19)9-17(15)23(20,21)12-6-4-5-11(22-3)14(12)16/h4-6,10H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 345.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-3-methoxyphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166298318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).