(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid

C16H19NO5S — CID 167778733

IUPAC(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)C1C[C@@H]2OCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H19NO5S/c18-16(19)14-9-15-13(6-7-22-15)17(14)23(20,21)12-5-4-10-2-1-3-11(10)8-12/h4-5,8,13-15H,1-3,6-7,9H2,(H,18,19)/t13-,14?,15-/m0/s1
InChIKeyWIDFCSUMSGGWGX-LWEDLAQUSA-N
MW337.40 g/mol
LogP1.18
Rot. Bonds3

About (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid

(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 167778733) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
PubChem CID167778733
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)C1C[C@@H]2OCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H19NO5S/c18-16(19)14-9-15-13(6-7-22-15)17(14)23(20,21)12-5-4-10-2-1-3-11(10)8-12/h4-5,8,13-15H,1-3,6-7,9H2,(H,18,19)/t13-,14?,15-/m0/s1
InChIKeyWIDFCSUMSGGWGX-LWEDLAQUSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 63762795
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777
(2R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6969895
(4R)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61141879
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanone
CID 63846556
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55606502
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610189
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423400
(2R)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxamide
CID 35611276

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid (CID 167778733) is (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid is O=C(O)C1C[C@@H]2OCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is WIDFCSUMSGGWGX-LWEDLAQUSA-N. The full InChI is InChI=1S/C16H19NO5S/c18-16(19)14-9-15-13(6-7-22-15)17(14)23(20,21)12-5-4-10-2-1-3-11(10)8-12/h4-5,8,13-15H,1-3,6-7,9H2,(H,18,19)/t13-,14?,15-/m0/s1.
What are the key properties of (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
(3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 167778733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).