2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid

C14H17NO6S — CID 166279474

IUPAC2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCC3)C1
InChIInChI=1S/C14H17NO6S/c16-14(17)9-21-11-3-5-15(8-11)22(18,19)12-2-1-10-4-6-20-13(10)7-12/h1-2,7,11H,3-6,8-9H2,(H,16,17)/t11-/m0/s1
InChIKeyIGJXHENMJUKZLG-NSHDSACASA-N
MW327.36 g/mol
LogP0.49
Rot. Bonds5

About 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid

2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid (PubChem CID 166279474) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid
PubChem CID166279474
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCC3)C1
InChIInChI=1S/C14H17NO6S/c16-14(17)9-21-11-3-5-15(8-11)22(18,19)12-2-1-10-4-6-20-13(10)7-12/h1-2,7,11H,3-6,8-9H2,(H,16,17)/t11-/m0/s1
InChIKeyIGJXHENMJUKZLG-NSHDSACASA-N
XLogP0.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol
CID 169128286
2-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxymethyl]pyridine
CID 97018217
4-[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]oxy-6-ethyl-5-fluoropyrimidine
CID 124846614
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 121175640
2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263446
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid (CID 166279474) is 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid is O=C(O)CO[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCC3)C1.
What is the InChIKey of 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is IGJXHENMJUKZLG-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO6S/c16-14(17)9-21-11-3-5-15(8-11)22(18,19)12-2-1-10-4-6-20-13(10)7-12/h1-2,7,11H,3-6,8-9H2,(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid?
2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 327.36 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 166279474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).