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

C11H22BN3O6S — CID 153378460

IUPAC5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNC1(C(=O)O)CC2CN(S(N)(=O)=O)CC2C1CCCB(O)O
InChIInChI=1S/C11H22BN3O6S/c13-11(10(16)17)4-7-5-15(22(14,20)21)6-8(7)9(11)2-1-3-12(18)19/h7-9,18-19H,1-6,13H2,(H,16,17)(H2,14,20,21)
InChIKeyTWYBLKGHIMWFEG-UHFFFAOYSA-N
MW335.19 g/mol
LogP-2.21
Rot. Bonds6

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

5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 153378460) has the molecular formula C11H22BN3O6S and a molecular weight of 335.19 g/mol. Its IUPAC name is 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID153378460
Molecular FormulaC11H22BN3O6S
Molecular Weight335.19 g/mol
Exact Mass335.13
IUPAC Name5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNC1(C(=O)O)CC2CN(S(N)(=O)=O)CC2C1CCCB(O)O
InChIInChI=1S/C11H22BN3O6S/c13-11(10(16)17)4-7-5-15(22(14,20)21)6-8(7)9(11)2-1-3-12(18)19/h7-9,18-19H,1-6,13H2,(H,16,17)(H2,14,20,21)
InChIKeyTWYBLKGHIMWFEG-UHFFFAOYSA-N
XLogP-2.21
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 153378417
(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 162445567
(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 162445621
5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 160592018
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(3R,4S)-3-amino-1-[[(1R,5S)-2-azatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167585414
(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155545744
(3R,4S)-3-amino-1-[2-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 153378460) is 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is NC1(C(=O)O)CC2CN(S(N)(=O)=O)CC2C1CCCB(O)O.
What is the InChIKey of 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is TWYBLKGHIMWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BN3O6S/c13-11(10(16)17)4-7-5-15(22(14,20)21)6-8(7)9(11)2-1-3-12(18)19/h7-9,18-19H,1-6,13H2,(H,16,17)(H2,14,20,21).
What are the key properties of 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 335.19 g/mol, XLogP of -2.21, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 153378460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).