1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C11H21BN2O5 — CID 145304739

IUPAC1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N)C(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C11H21BN2O5/c1-7(13)10(15)14-5-8(3-2-4-12(18)19)9(6-14)11(16)17/h7-9,18-19H,2-6,13H2,1H3,(H,16,17)
InChIKeyODMKDXVIDWJDMC-UHFFFAOYSA-N
MW272.11 g/mol
LogP-1.25
Rot. Bonds6

About 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 145304739) has the molecular formula C11H21BN2O5 and a molecular weight of 272.11 g/mol. Its IUPAC name is 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID145304739
Molecular FormulaC11H21BN2O5
Molecular Weight272.11 g/mol
Exact Mass272.15
IUPAC Name1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N)C(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C11H21BN2O5/c1-7(13)10(15)14-5-8(3-2-4-12(18)19)9(6-14)11(16)17/h7-9,18-19H,2-6,13H2,1H3,(H,16,17)
InChIKeyODMKDXVIDWJDMC-UHFFFAOYSA-N
XLogP-1.25
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304748
4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 145304728
(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 69052254
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79181117
(2R)-2-amino-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79180602
(2S)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
CID 69054314
1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673222
1-[(2R)-2-aminopropanoyl]piperidine-3,4-dicarboxylic acid
CID 113353831
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
(2R)-2-amino-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 129499703

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 145304739) is 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N)C(=O)N1CC(CCCB(O)O)C(C(=O)O)C1.
What is the InChIKey of 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ODMKDXVIDWJDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BN2O5/c1-7(13)10(15)14-5-8(3-2-4-12(18)19)9(6-14)11(16)17/h7-9,18-19H,2-6,13H2,1H3,(H,16,17).
What are the key properties of 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 272.11 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).