(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate

C13H14NO7S- — CID 11869800

IUPAC(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO7S/c15-8-5-10(13(16)17)14(7-8)22(18,19)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6,8,10,15H,3-5,7H2,(H,16,17)/p-1/t8-,10+/m0/s1
InChIKeyUKHIESSXNFEMIX-WCBMZHEXSA-M
MW328.32 g/mol
LogP-1.67
Rot. Bonds3

About (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate

(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 11869800) has the molecular formula C13H14NO7S- and a molecular weight of 328.32 g/mol. Its IUPAC name is (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID11869800
Molecular FormulaC13H14NO7S-
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO7S/c15-8-5-10(13(16)17)14(7-8)22(18,19)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6,8,10,15H,3-5,7H2,(H,16,17)/p-1/t8-,10+/m0/s1
InChIKeyUKHIESSXNFEMIX-WCBMZHEXSA-M
XLogP-1.67
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
(2-amino-2-oxoethyl) (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2105454
(2S,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2078806
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2085762
methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 40785750
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 98364057
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582195

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 11869800) is (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C([O-])[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is UKHIESSXNFEMIX-WCBMZHEXSA-M. The full InChI is InChI=1S/C13H15NO7S/c15-8-5-10(13(16)17)14(7-8)22(18,19)9-1-2-11-12(6-9)21-4-3-20-11/h1-2,6,8,10,15H,3-5,7H2,(H,16,17)/p-1/t8-,10+/m0/s1.
What are the key properties of (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 328.32 g/mol, XLogP of -1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 11869800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).