2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid

C13H16FNO6S — CID 166263448

IUPAC2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H](OCC(=O)O)C2)cc1F
InChIInChI=1S/C13H16FNO6S/c1-20-12-3-2-10(6-11(12)14)22(18,19)15-5-4-9(7-15)21-8-13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyFQTSPAZJWVQSCL-SECBINFHSA-N
MW333.34 g/mol
LogP0.70
Rot. Bonds6

About 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid

2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid (PubChem CID 166263448) has the molecular formula C13H16FNO6S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
PubChem CID166263448
Molecular FormulaC13H16FNO6S
Molecular Weight333.34 g/mol
Exact Mass333.07
IUPAC Name2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H](OCC(=O)O)C2)cc1F
InChIInChI=1S/C13H16FNO6S/c1-20-12-3-2-10(6-11(12)14)22(18,19)15-5-4-9(7-15)21-8-13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyFQTSPAZJWVQSCL-SECBINFHSA-N
XLogP0.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
CID 128997282
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid
CID 166279474
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid (CID 166263448) is 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid is COc1ccc(S(=O)(=O)N2CC[C@@H](OCC(=O)O)C2)cc1F.
What is the InChIKey of 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
The InChIKey is FQTSPAZJWVQSCL-SECBINFHSA-N. The full InChI is InChI=1S/C13H16FNO6S/c1-20-12-3-2-10(6-11(12)14)22(18,19)15-5-4-9(7-15)21-8-13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid has a molecular weight of 333.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 166263448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).