(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C11H22BN3O7S — CID 155627301

IUPAC(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1CC1OS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O7S/c13-8-4-9(8)22-23(20,21)15-5-7(2-1-3-12(18)19)11(14,6-15)10(16)17/h7-9,18-19H,1-6,13-14H2,(H,16,17)/t7-,8?,9?,11-/m0/s1
InChIKeyTZCZJQHGERRDLY-XVLZHWOZSA-N
MW351.19 g/mol
LogP-2.69
Rot. Bonds8

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

(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627301) has the molecular formula C11H22BN3O7S and a molecular weight of 351.19 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155627301
Molecular FormulaC11H22BN3O7S
Molecular Weight351.19 g/mol
Exact Mass351.13
IUPAC Name(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1CC1OS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O7S/c13-8-4-9(8)22-23(20,21)15-5-7(2-1-3-12(18)19)11(14,6-15)10(16)17/h7-9,18-19H,1-6,13-14H2,(H,16,17)/t7-,8?,9?,11-/m0/s1
InChIKeyTZCZJQHGERRDLY-XVLZHWOZSA-N
XLogP-2.69
TPSA176.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 5-2.69
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)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627298
(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-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
(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484
(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-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649
(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-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 164837754

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627301) is (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1CC1OS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TZCZJQHGERRDLY-XVLZHWOZSA-N. The full InChI is InChI=1S/C11H22BN3O7S/c13-8-4-9(8)22-23(20,21)15-5-7(2-1-3-12(18)19)11(14,6-15)10(16)17/h7-9,18-19H,1-6,13-14H2,(H,16,17)/t7-,8?,9?,11-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.19 g/mol, XLogP of -2.69, 8 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-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).