1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C14H28BN3O6S — CID 154673222

IUPAC1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C1CNC1)S(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C14H28BN3O6S/c1-10(2)18(12-6-16-7-12)25(23,24)17-8-11(4-3-5-15(21)22)13(9-17)14(19)20/h10-13,16,21-22H,3-9H2,1-2H3,(H,19,20)
InChIKeyUFKMOVZVXOHECB-UHFFFAOYSA-N
MW377.27 g/mol
LogP-1.20
Rot. Bonds9

About 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 154673222) has the molecular formula C14H28BN3O6S and a molecular weight of 377.27 g/mol. Its IUPAC name is 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID154673222
Molecular FormulaC14H28BN3O6S
Molecular Weight377.27 g/mol
Exact Mass377.18
IUPAC Name1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C1CNC1)S(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C14H28BN3O6S/c1-10(2)18(12-6-16-7-12)25(23,24)17-8-11(4-3-5-15(21)22)13(9-17)14(19)20/h10-13,16,21-22H,3-9H2,1-2H3,(H,19,20)
InChIKeyUFKMOVZVXOHECB-UHFFFAOYSA-N
XLogP-1.20
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 5-1.20
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(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673218
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
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837401
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739
3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837860
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837952
4-(3-boronopropyl)piperidine-3-carboxylic acid
CID 155793426
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 145304728

Frequently Asked Questions

What is the IUPAC name of 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 154673222) is 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(C)N(C1CNC1)S(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1.
What is the InChIKey of 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UFKMOVZVXOHECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BN3O6S/c1-10(2)18(12-6-16-7-12)25(23,24)17-8-11(4-3-5-15(21)22)13(9-17)14(19)20/h10-13,16,21-22H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 377.27 g/mol, XLogP of -1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154673222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).