(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid

C15H17NO5S — CID 166283554

IUPAC(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CC2)CN1S(=O)(=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C15H17NO5S/c17-14(18)12-8-15(4-5-15)9-16(12)22(19,20)11-2-1-10-3-6-21-13(10)7-11/h1-2,7,12H,3-6,8-9H2,(H,17,18)/t12-/m0/s1
InChIKeyAATYYEAPDWZDST-LBPRGKRZSA-N
MW323.37 g/mol
LogP1.25
Rot. Bonds3

About (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid

(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 166283554) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID166283554
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CC2)CN1S(=O)(=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C15H17NO5S/c17-14(18)12-8-15(4-5-15)9-16(12)22(19,20)11-2-1-10-3-6-21-13(10)7-11/h1-2,7,12H,3-6,8-9H2,(H,17,18)/t12-/m0/s1
InChIKeyAATYYEAPDWZDST-LBPRGKRZSA-N
XLogP1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43361535
(6S)-5-(5-fluorothiophen-2-yl)sulfonyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 166290529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid
CID 166279474
1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-N-hydroxy-2,5-dihydropyrrole-3-carboxamide
CID 121461171
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61372462
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
2,3-dihydro-1-benzofuran-6-yl-methyl-methylimino-oxo-λ6-sulfane
CID 164866947
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
(2R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-methylpiperazine
CID 82756085

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 166283554) is (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid is O=C(O)[C@@H]1CC2(CC2)CN1S(=O)(=O)c1ccc2c(c1)OCC2.
What is the InChIKey of (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is AATYYEAPDWZDST-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO5S/c17-14(18)12-8-15(4-5-15)9-16(12)22(19,20)11-2-1-10-3-6-21-13(10)7-11/h1-2,7,12H,3-6,8-9H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
(6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 166283554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).