[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid

C20H25BN2O4 — CID 140880189

IUPAC[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCN1CCCCC1=O)N[C@@H](Cc1cccc2ccccc12)B(O)O
InChIInChI=1S/C20H25BN2O4/c24-19(11-13-23-12-4-3-10-20(23)25)22-18(21(26)27)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18,26-27H,3-4,10-14H2,(H,22,24)/t18-/m0/s1
InChIKeyBHAGHLXSAMHHFC-SFHVURJKSA-N
MW368.24 g/mol
LogP1.28
Rot. Bonds7

About [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid

[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid (PubChem CID 140880189) has the molecular formula C20H25BN2O4 and a molecular weight of 368.24 g/mol. Its IUPAC name is [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
PubChem CID140880189
Molecular FormulaC20H25BN2O4
Molecular Weight368.24 g/mol
Exact Mass368.19
IUPAC Name[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCN1CCCCC1=O)N[C@@H](Cc1cccc2ccccc12)B(O)O
InChIInChI=1S/C20H25BN2O4/c24-19(11-13-23-12-4-3-10-20(23)25)22-18(21(26)27)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18,26-27H,3-4,10-14H2,(H,22,24)/t18-/m0/s1
InChIKeyBHAGHLXSAMHHFC-SFHVURJKSA-N
XLogP1.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 51.28
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

[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
N-(2-methyl-1-phenylpropyl)-3-(2-oxoazepan-1-yl)propanamide
CID 131945632
N-(2-naphthalen-1-ylethyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78865136
(2S)-2-[(2-naphthalen-1-ylacetyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 30482285
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 159355701
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(3-oxomorpholin-4-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxo-1,3-oxazinan-3-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 159411341
N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 74246576
N-[(3-hydroxycyclobutyl)-quinolin-3-ylmethyl]-3-(2-oxopiperidin-1-yl)propanamide
CID 91778980
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
1-[3-(naphthalen-1-ylmethylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211895
[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid
CID 145054023

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid (CID 140880189) is [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid is O=C(CCN1CCCCC1=O)N[C@@H](Cc1cccc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is BHAGHLXSAMHHFC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25BN2O4/c24-19(11-13-23-12-4-3-10-20(23)25)22-18(21(26)27)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18,26-27H,3-4,10-14H2,(H,22,24)/t18-/m0/s1.
What are the key properties of [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?
[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 368.24 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 140880189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).