[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid

C15H22BNO3 — CID 171461160

IUPAC[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid
SMILESCOC(=O)c1ccc(C[C@@H]2CCCN(B(C)O)C2)cc1
InChIInChI=1S/C15H22BNO3/c1-16(19)17-9-3-4-13(11-17)10-12-5-7-14(8-6-12)15(18)20-2/h5-8,13,19H,3-4,9-11H2,1-2H3/t13-/m0/s1
InChIKeyFHXZVOLNTOHJSX-ZDUSSCGKSA-N
MW275.16 g/mol
LogP1.84
Rot. Bonds4

About [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid

[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid (PubChem CID 171461160) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid
PubChem CID171461160
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid
SMILESCOC(=O)c1ccc(C[C@@H]2CCCN(B(C)O)C2)cc1
InChIInChI=1S/C15H22BNO3/c1-16(19)17-9-3-4-13(11-17)10-12-5-7-14(8-6-12)15(18)20-2/h5-8,13,19H,3-4,9-11H2,1-2H3/t13-/m0/s1
InChIKeyFHXZVOLNTOHJSX-ZDUSSCGKSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
CID 167311588
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate
CID 166612276
methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 18933367
methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
CID 62656913
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid (CID 171461160) is [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid is COC(=O)c1ccc(C[C@@H]2CCCN(B(C)O)C2)cc1.
What is the InChIKey of [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is FHXZVOLNTOHJSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-16(19)17-9-3-4-13(11-17)10-12-5-7-14(8-6-12)15(18)20-2/h5-8,13,19H,3-4,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid?
[(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 275.16 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-methoxycarbonylphenyl)methyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 171461160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).