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5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

C12H23BN2O6S — CID 153378417

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESCS(=O)(=O)N1CC2CC(N)(C(=O)O)C(CCCB(O)O)C2C1
InChIInChI=1S/C12H23BN2O6S/c1-22(20,21)15-6-8-5-12(14,11(16)17)10(9(8)7-15)3-2-4-13(18)19/h8-10,18-19H,2-7,14H2,1H3,(H,16,17)
InChIKeyIFWUIWDEJLQIRD-UHFFFAOYSA-N
MW334.20 g/mol
LogP-1.45
Rot. Bonds6

About 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 153378417) has the molecular formula C12H23BN2O6S and a molecular weight of 334.20 g/mol. Its IUPAC name is 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID153378417
Molecular FormulaC12H23BN2O6S
Molecular Weight334.20 g/mol
Exact Mass334.14
IUPAC Name5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESCS(=O)(=O)N1CC2CC(N)(C(=O)O)C(CCCB(O)O)C2C1
InChIInChI=1S/C12H23BN2O6S/c1-22(20,21)15-6-8-5-12(14,11(16)17)10(9(8)7-15)3-2-4-13(18)19/h8-10,18-19H,2-7,14H2,1H3,(H,16,17)
InChIKeyIFWUIWDEJLQIRD-UHFFFAOYSA-N
XLogP-1.45
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 153378417) is 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is CS(=O)(=O)N1CC2CC(N)(C(=O)O)C(CCCB(O)O)C2C1.
What is the InChIKey of 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is IFWUIWDEJLQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN2O6S/c1-22(20,21)15-6-8-5-12(14,11(16)17)10(9(8)7-15)3-2-4-13(18)19/h8-10,18-19H,2-7,14H2,1H3,(H,16,17).
What are the key properties of 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 334.20 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 153378417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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