4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid

C15H28BNO4 — CID 140644261

IUPAC4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCCCC1B(O)O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C15H28BNO4/c1-17(13-8-6-11(7-9-13)15(18)19)10-12-4-2-3-5-14(12)16(20)21/h11-14,20-21H,2-10H2,1H3,(H,18,19)
InChIKeyJUNXANKGKDTAEX-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.59
Rot. Bonds5

About 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid

4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 140644261) has the molecular formula C15H28BNO4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid
PubChem CID140644261
Molecular FormulaC15H28BNO4
Molecular Weight297.20 g/mol
Exact Mass297.21
IUPAC Name4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCCCC1B(O)O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C15H28BNO4/c1-17(13-8-6-11(7-9-13)15(18)19)10-12-4-2-3-5-14(12)16(20)21/h11-14,20-21H,2-10H2,1H3,(H,18,19)
InChIKeyJUNXANKGKDTAEX-UHFFFAOYSA-N
XLogP1.59
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.59
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

4-[cyclopropylmethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 138986360
[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid
CID 140644240
4-[methyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 115149052
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]cyclohexane-1-carboxylic acid
CID 115149122
4-[cyclopropyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 83831391
2-[[cyclopropyl(methyl)amino]methyl]cycloheptan-1-ol
CID 62609891
4-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carboxylic acid
CID 117029342
3-[cyclohexylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042998
4-[cyclohexanecarbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 115270026
4-[methyl(propanoyl)amino]cyclohexane-1-carboxylic acid
CID 115270020
4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783349
4-[cyclopentylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783865

Frequently Asked Questions

What is the IUPAC name of 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid (CID 140644261) is 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid is CN(CC1CCCCC1B(O)O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JUNXANKGKDTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BNO4/c1-17(13-8-6-11(7-9-13)15(18)19)10-12-4-2-3-5-14(12)16(20)21/h11-14,20-21H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid?
4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 297.20 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-boronocyclohexyl)methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140644261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).