3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid

C11H23BF2N4O4S — CID 164837887

IUPAC3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESNCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)CC1(F)F
InChIInChI=1S/C11H23BF2N4O4S/c13-11(14)6-10(11,7-15)17-23(21,22)18-4-8(9(16)5-18)2-1-3-12(19)20/h8-9,17,19-20H,1-7,15-16H2/t8-,9-,10?/m0/s1
InChIKeyMVZYNQQSZHXENK-XMCUXHSSSA-N
MW356.20 g/mol
LogP-1.93
Rot. Bonds8

About 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid

3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (PubChem CID 164837887) has the molecular formula C11H23BF2N4O4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
PubChem CID164837887
Molecular FormulaC11H23BF2N4O4S
Molecular Weight356.20 g/mol
Exact Mass356.15
IUPAC Name3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESNCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)CC1(F)F
InChIInChI=1S/C11H23BF2N4O4S/c13-11(14)6-10(11,7-15)17-23(21,22)18-4-8(9(16)5-18)2-1-3-12(19)20/h8-9,17,19-20H,1-7,15-16H2/t8-,9-,10?/m0/s1
InChIKeyMVZYNQQSZHXENK-XMCUXHSSSA-N
XLogP-1.93
TPSA141.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 5-1.93
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

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-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837482
3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
CID 164837551
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-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)
CID 167593418
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
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
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627487
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (CID 164837887) is 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is NCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)CC1(F)F.
What is the InChIKey of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The InChIKey is MVZYNQQSZHXENK-XMCUXHSSSA-N. The full InChI is InChI=1S/C11H23BF2N4O4S/c13-11(14)6-10(11,7-15)17-23(21,22)18-4-8(9(16)5-18)2-1-3-12(19)20/h8-9,17,19-20H,1-7,15-16H2/t8-,9-,10?/m0/s1.
What are the key properties of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid has a molecular weight of 356.20 g/mol, XLogP of -1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 164837887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).