(3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C9H15NO5S — CID 134587479

IUPAC(3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)OC1CC2CN(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C9H15NO5S/c1-16(13,14)15-8-2-6-4-10(9(11)12)5-7(6)3-8/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7?,8?/m0/s1
InChIKeyWFFBDSQULMOUHO-KKMMWDRVSA-N
MW249.29 g/mol
LogP0.35
Rot. Bonds2

About (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 134587479) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID134587479
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name(3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCS(=O)(=O)OC1CC2CN(C(=O)O)C[C@@H]2C1
InChIInChI=1S/C9H15NO5S/c1-16(13,14)15-8-2-6-4-10(9(11)12)5-7(6)3-8/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7?,8?/m0/s1
InChIKeyWFFBDSQULMOUHO-KKMMWDRVSA-N
XLogP0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 134587479) is (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is CS(=O)(=O)OC1CC2CN(C(=O)O)C[C@@H]2C1.
What is the InChIKey of (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is WFFBDSQULMOUHO-KKMMWDRVSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-16(13,14)15-8-2-6-4-10(9(11)12)5-7(6)3-8/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7?,8?/m0/s1.
What are the key properties of (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 134587479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).