(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C11H22BF2N3O7S — CID 155627298

IUPAC(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(COS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(F)F
InChIInChI=1S/C11H22BF2N3O7S/c13-9(14)8(15)5-24-25(22,23)17-4-7(2-1-3-12(20)21)11(16,6-17)10(18)19/h7-9,20-21H,1-6,15-16H2,(H,18,19)/t7-,8?,11-/m0/s1
InChIKeySUCPRGUBBCAFFX-OIWJFHFHSA-N
MW389.19 g/mol
LogP-2.19
Rot. Bonds10

About (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627298) has the molecular formula C11H22BF2N3O7S and a molecular weight of 389.19 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155627298
Molecular FormulaC11H22BF2N3O7S
Molecular Weight389.19 g/mol
Exact Mass389.12
IUPAC Name(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC(COS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(F)F
InChIInChI=1S/C11H22BF2N3O7S/c13-9(14)8(15)5-24-25(22,23)17-4-7(2-1-3-12(20)21)11(16,6-17)10(18)19/h7-9,20-21H,1-6,15-16H2,(H,18,19)/t7-,8?,11-/m0/s1
InChIKeySUCPRGUBBCAFFX-OIWJFHFHSA-N
XLogP-2.19
TPSA176.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627301
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 167690683
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 175775109
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775114
(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-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837952
(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-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627298) is (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(COS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(F)F.
What is the InChIKey of (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SUCPRGUBBCAFFX-OIWJFHFHSA-N. The full InChI is InChI=1S/C11H22BF2N3O7S/c13-9(14)8(15)5-24-25(22,23)17-4-7(2-1-3-12(20)21)11(16,6-17)10(18)19/h7-9,20-21H,1-6,15-16H2,(H,18,19)/t7-,8?,11-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 389.19 g/mol, XLogP of -2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).