(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid

C16H31BF2N4O6S — CID 164837401

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C1CNCC(F)(F)C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C16H31BF2N4O6S/c1-11(2)23(13-6-15(18,19)9-21-7-13)30(28,29)22-8-12(4-3-5-17(26)27)16(20,10-22)14(24)25/h11-13,21,26-27H,3-10,20H2,1-2H3,(H,24,25)/t12-,13?,16-/m0/s1
InChIKeyNPCGIWIHJUBCDA-BSBHGOPBSA-N
MW456.32 g/mol
LogP-1.09
Rot. Bonds9

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 164837401) has the molecular formula C16H31BF2N4O6S and a molecular weight of 456.32 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
PubChem CID164837401
Molecular FormulaC16H31BF2N4O6S
Molecular Weight456.32 g/mol
Exact Mass456.20
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C1CNCC(F)(F)C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C16H31BF2N4O6S/c1-11(2)23(13-6-15(18,19)9-21-7-13)30(28,29)22-8-12(4-3-5-17(26)27)16(20,10-22)14(24)25/h11-13,21,26-27H,3-10,20H2,1-2H3,(H,24,25)/t12-,13?,16-/m0/s1
InChIKeyNPCGIWIHJUBCDA-BSBHGOPBSA-N
XLogP-1.09
TPSA156.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(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-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649
(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837436
(3R,4S)-3-amino-1-[2-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844
(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837613
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775110
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837585
2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
CID 164837617
(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627298

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid (CID 164837401) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C1CNCC(F)(F)C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NPCGIWIHJUBCDA-BSBHGOPBSA-N. The full InChI is InChI=1S/C16H31BF2N4O6S/c1-11(2)23(13-6-15(18,19)9-21-7-13)30(28,29)22-8-12(4-3-5-17(26)27)16(20,10-22)14(24)25/h11-13,21,26-27H,3-10,20H2,1-2H3,(H,24,25)/t12-,13?,16-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 456.32 g/mol, XLogP of -1.09, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).