(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde

C13H15NO4S — CID 162360978

IUPAC(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
SMILESO=C[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C13H15NO4S/c15-9-10-3-5-14(8-10)19(16,17)12-1-2-13-11(7-12)4-6-18-13/h1-2,7,9-10H,3-6,8H2/t10-/m1/s1
InChIKeyKKKBZEQBPZVXRI-SNVBAGLBSA-N
MW281.33 g/mol
LogP0.83
Rot. Bonds3

About (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde

(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde (PubChem CID 162360978) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
PubChem CID162360978
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
SMILESO=C[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C13H15NO4S/c15-9-10-3-5-14(8-10)19(16,17)12-1-2-13-11(7-12)4-6-18-13/h1-2,7,9-10H,3-6,8H2/t10-/m1/s1
InChIKeyKKKBZEQBPZVXRI-SNVBAGLBSA-N
XLogP0.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
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
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
CID 121146254
3-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]methoxy]-6-methylpyridazine
CID 163355188
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 55502979
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980558
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]-1,3-thiazole
CID 126775746

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde (CID 162360978) is (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde is O=C[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde?
The InChIKey is KKKBZEQBPZVXRI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-9-10-3-5-14(8-10)19(16,17)12-1-2-13-11(7-12)4-6-18-13/h1-2,7,9-10H,3-6,8H2/t10-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde?
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde has a molecular weight of 281.33 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 162360978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).