[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid

C15H22BNO2 — CID 167658164

IUPAC[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid
SMILESCB(O)C[C@H]1CCC[C@@H](NC(=O)c2ccccc2)C1
InChIInChI=1S/C15H22BNO2/c1-16(19)11-12-6-5-9-14(10-12)17-15(18)13-7-3-2-4-8-13/h2-4,7-8,12,14,19H,5-6,9-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyQODRFXQLSBBKIX-GXTWGEPZSA-N
MW259.16 g/mol
LogP2.59
Rot. Bonds4

About [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid

[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid (PubChem CID 167658164) has the molecular formula C15H22BNO2 and a molecular weight of 259.16 g/mol. Its IUPAC name is [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid.

Molecular Properties

Compound Name[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid
PubChem CID167658164
Molecular FormulaC15H22BNO2
Molecular Weight259.16 g/mol
Exact Mass259.17
IUPAC Name[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid
SMILESCB(O)C[C@H]1CCC[C@@H](NC(=O)c2ccccc2)C1
InChIInChI=1S/C15H22BNO2/c1-16(19)11-12-6-5-9-14(10-12)17-15(18)13-7-3-2-4-8-13/h2-4,7-8,12,14,19H,5-6,9-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyQODRFXQLSBBKIX-GXTWGEPZSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,3S)-3-aminocyclohexyl]-4-methoxybenzamide;[(1S,3R)-3-[(4-methoxybenzoyl)amino]cyclohexyl]methyl-methylborinic acid;hydrochloride
CID 167595966
N-[(1S,3R)-3-aminocyclohexyl]benzamide
CID 70821895
N-[(1R,3S)-3-fluorocyclohexyl]benzamide
CID 162413699
N-(3-aminocyclobutyl)benzamide
CID 43594893
N-[3-(chloromethyl)cyclohexyl]-4-iodobenzamide
CID 112752839
3-(aminomethyl)-N-(3-ethylcyclohexyl)benzamide
CID 64748016
N-piperidin-3-ylbenzamide
CID 22017045
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015
N-[(4S)-azepan-4-yl]benzamide
CID 146196053
N-[3-(2-aminopropan-2-yl)cyclopentyl]benzamide
CID 175565792
4-(2-aminoethyl)-N-(3-ethylcyclohexyl)benzamide
CID 64748627
N-(3-bromocyclopentyl)benzamide
CID 175209749

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid?
The IUPAC name of [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid (CID 167658164) is [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid.
What is the SMILES notation for [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid?
The canonical SMILES for [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid is CB(O)C[C@H]1CCC[C@@H](NC(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid?
The InChIKey is QODRFXQLSBBKIX-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22BNO2/c1-16(19)11-12-6-5-9-14(10-12)17-15(18)13-7-3-2-4-8-13/h2-4,7-8,12,14,19H,5-6,9-11H2,1H3,(H,17,18)/t12-,14+/m0/s1.
What are the key properties of [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid?
[(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid has a molecular weight of 259.16 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-benzamidocyclohexyl]methyl-methylborinic acid is sourced from PubChem (CID 167658164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).