3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid

C8H20BN3O5S — CID 164837551

IUPAC3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
SMILESCONS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C8H20BN3O5S/c1-17-11-18(15,16)12-5-7(8(10)6-12)3-2-4-9(13)14/h7-8,11,13-14H,2-6,10H2,1H3/t7-,8-/m0/s1
InChIKeyHCEXNROLBOBXJD-YUMQZZPRSA-N
MW281.14 g/mol
LogP-2.11
Rot. Bonds7

About 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid

3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid (PubChem CID 164837551) has the molecular formula C8H20BN3O5S and a molecular weight of 281.14 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
PubChem CID164837551
Molecular FormulaC8H20BN3O5S
Molecular Weight281.14 g/mol
Exact Mass281.12
IUPAC Name3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
SMILESCONS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C8H20BN3O5S/c1-17-11-18(15,16)12-5-7(8(10)6-12)3-2-4-9(13)14/h7-8,11,13-14H,2-6,10H2,1H3/t7-,8-/m0/s1
InChIKeyHCEXNROLBOBXJD-YUMQZZPRSA-N
XLogP-2.11
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837482
3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837504
3-[(3S,4R)-4-amino-1-[(1-amino-2,2-difluorocyclopropyl)methylsulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837872
3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837887
3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837860
3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 167579848
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
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
(3R,4S)-3-amino-1-[[(1R,2R)-2-aminocyclobutyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(3-aminooxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminooxolan-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(3S,4S)-4-aminooxolan-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(3R,4S)-4-aminooxolan-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167565139
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673222
4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid (CID 164837551) is 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid is CONS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.
What is the InChIKey of 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid?
The InChIKey is HCEXNROLBOBXJD-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H20BN3O5S/c1-17-11-18(15,16)12-5-7(8(10)6-12)3-2-4-9(13)14/h7-8,11,13-14H,2-6,10H2,1H3/t7-,8-/m0/s1.
What are the key properties of 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid?
3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid has a molecular weight of 281.14 g/mol, XLogP of -2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 164837551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).