(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid

C11H22BNO4 — CID 165064850

IUPAC(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid
SMILESC[C@H]1CCNC(CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C11H22BNO4/c1-9-4-7-13-11(8-9,10(14)15)5-2-3-6-12(16)17/h9,13,16-17H,2-8H2,1H3,(H,14,15)/t9-,11?/m0/s1
InChIKeyRUIRSXZYVQJXJR-FTNKSUMCSA-N
MW243.11 g/mol
LogP0.47
Rot. Bonds6

About (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid

(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 165064850) has the molecular formula C11H22BNO4 and a molecular weight of 243.11 g/mol. Its IUPAC name is (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID165064850
Molecular FormulaC11H22BNO4
Molecular Weight243.11 g/mol
Exact Mass243.16
IUPAC Name(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid
SMILESC[C@H]1CCNC(CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C11H22BNO4/c1-9-4-7-13-11(8-9,10(14)15)5-2-3-6-12(16)17/h9,13,16-17H,2-8H2,1H3,(H,14,15)/t9-,11?/m0/s1
InChIKeyRUIRSXZYVQJXJR-FTNKSUMCSA-N
XLogP0.47
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 66832567
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994
(2S,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845990
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)piperidine-2-carboxylic acid
CID 175868953
(2R,4R)-4-[[(2S)-2-aminobutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 148829687
(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 153335136
trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
2-cyclohexyl-4-methylpiperidine-2-carboxylic acid
CID 22406303
(1S,5S)-5-(3-boronopropyl)-2-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 164616701
(2S,4S)-4-fluoro-2-(3-iodopropyl)pyrrolidine-2-carboxylic acid
CID 174165253
3a-(3-boronopropyl)-5-methyl-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
CID 162781710
(2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 175793603

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid (CID 165064850) is (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid is C[C@H]1CCNC(CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is RUIRSXZYVQJXJR-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H22BNO4/c1-9-4-7-13-11(8-9,10(14)15)5-2-3-6-12(16)17/h9,13,16-17H,2-8H2,1H3,(H,14,15)/t9-,11?/m0/s1.
What are the key properties of (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid?
(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 243.11 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 165064850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).