4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid

C9H18BNO4 — CID 142389909

IUPAC4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C9H18BNO4/c1-11-5-7(3-2-4-10(14)15)8(6-11)9(12)13/h7-8,14-15H,2-6H2,1H3,(H,12,13)
InChIKeyQDSIKLPVMMSWPZ-UHFFFAOYSA-N
MW215.06 g/mol
LogP-0.50
Rot. Bonds5

About 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid

4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 142389909) has the molecular formula C9H18BNO4 and a molecular weight of 215.06 g/mol. Its IUPAC name is 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID142389909
Molecular FormulaC9H18BNO4
Molecular Weight215.06 g/mol
Exact Mass215.13
IUPAC Name4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C9H18BNO4/c1-11-5-7(3-2-4-10(14)15)8(6-11)9(12)13/h7-8,14-15H,2-6H2,1H3,(H,12,13)
InChIKeyQDSIKLPVMMSWPZ-UHFFFAOYSA-N
XLogP-0.50
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 145304728
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
(2S)-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
CID 69054314
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304748
4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 77453645
1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673222
4-(3-boronopropyl)piperidine-3-carboxylic acid
CID 155793426
1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673218
(3S,4R)-1-[2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 69052254
4-(3-boronopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 153341504

Frequently Asked Questions

What is the IUPAC name of 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid (CID 142389909) is 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid is CN1CC(CCCB(O)O)C(C(=O)O)C1.
What is the InChIKey of 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QDSIKLPVMMSWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BNO4/c1-11-5-7(3-2-4-10(14)15)8(6-11)9(12)13/h7-8,14-15H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid?
4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 215.06 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142389909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).