(3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H23N3O6S — CID 133128172

IUPAC(3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(CCO)C[C@H]1CN(S(=O)(=O)N1CCOCC1)C2
InChIInChI=1S/C13H23N3O6S/c17-4-1-14-7-11-8-16(10-13(11,9-14)12(18)19)23(20,21)15-2-5-22-6-3-15/h11,17H,1-10H2,(H,18,19)/t11-,13-/m0/s1
InChIKeyVFKJLXGJADILIC-AAEUAGOBSA-N
MW349.41 g/mol
LogP-2.13
Rot. Bonds5

About (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133128172) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133128172
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name(3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(CCO)C[C@H]1CN(S(=O)(=O)N1CCOCC1)C2
InChIInChI=1S/C13H23N3O6S/c17-4-1-14-7-11-8-16(10-13(11,9-14)12(18)19)23(20,21)15-2-5-22-6-3-15/h11,17H,1-10H2,(H,18,19)/t11-,13-/m0/s1
InChIKeyVFKJLXGJADILIC-AAEUAGOBSA-N
XLogP-2.13
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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(3aS,6aS)-2-(2-hydroxyethyl)-5-[[4-(methylsulfamoyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72872835
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(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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(3aR,6aR)-2-(3-imidazol-1-ylpropyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
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(3aS,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880603

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133128172) is (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CN(CCO)C[C@H]1CN(S(=O)(=O)N1CCOCC1)C2.
What is the InChIKey of (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VFKJLXGJADILIC-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H23N3O6S/c17-4-1-14-7-11-8-16(10-13(11,9-14)12(18)19)23(20,21)15-2-5-22-6-3-15/h11,17H,1-10H2,(H,18,19)/t11-,13-/m0/s1.
What are the key properties of (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of -2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-hydroxyethyl)-5-morpholin-4-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133128172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).