1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C15H30BN3O6S — CID 154673218

IUPAC1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C1CNC1)S(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C15H30BN3O6S/c1-2-3-7-19(13-8-17-9-13)26(24,25)18-10-12(5-4-6-16(22)23)14(11-18)15(20)21/h12-14,17,22-23H,2-11H2,1H3,(H,20,21)
InChIKeyZDZOSMIWDCMCHE-UHFFFAOYSA-N
MW391.30 g/mol
LogP-0.81
Rot. Bonds11

About 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 154673218) has the molecular formula C15H30BN3O6S and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID154673218
Molecular FormulaC15H30BN3O6S
Molecular Weight391.30 g/mol
Exact Mass391.19
IUPAC Name1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C1CNC1)S(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C15H30BN3O6S/c1-2-3-7-19(13-8-17-9-13)26(24,25)18-10-12(5-4-6-16(22)23)14(11-18)15(20)21/h12-14,17,22-23H,2-11H2,1H3,(H,20,21)
InChIKeyZDZOSMIWDCMCHE-UHFFFAOYSA-N
XLogP-0.81
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673222
3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 167579848
4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 77453645
3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)
CID 167579845
3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837860
N-(azetidin-3-yl)-3-methyl-N-propylpiperidine-1-sulfonamide
CID 66214864
N-(azetidin-3-yl)-N-propylmorpholine-4-sulfonamide
CID 66216682
4-(3-boronopropyl)piperidine-3-carboxylic acid
CID 155793426
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 145304728
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739

Frequently Asked Questions

What is the IUPAC name of 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 154673218) is 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCCCN(C1CNC1)S(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1.
What is the InChIKey of 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZDZOSMIWDCMCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BN3O6S/c1-2-3-7-19(13-8-17-9-13)26(24,25)18-10-12(5-4-6-16(22)23)14(11-18)15(20)21/h12-14,17,22-23H,2-11H2,1H3,(H,20,21).
What are the key properties of 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 391.30 g/mol, XLogP of -0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154673218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).