[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid

C17H21BCl2N2O4 — CID 140880321

IUPAC[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O
InChIInChI=1S/C17H21BCl2N2O4/c1-2-16(23)22-8-4-3-5-14(22)17(24)21-15(18(25)26)9-11-6-7-12(19)10-13(11)20/h2,6-7,10,14-15,25-26H,1,3-5,8-9H2,(H,21,24)/t14-,15+/m1/s1
InChIKeyYMDDNKYFBGZHJL-CABCVRRESA-N
MW399.08 g/mol
LogP1.60
Rot. Bonds6

About [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid (PubChem CID 140880321) has the molecular formula C17H21BCl2N2O4 and a molecular weight of 399.08 g/mol. Its IUPAC name is [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid
PubChem CID140880321
Molecular FormulaC17H21BCl2N2O4
Molecular Weight399.08 g/mol
Exact Mass398.10
IUPAC Name[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O
InChIInChI=1S/C17H21BCl2N2O4/c1-2-16(23)22-8-4-3-5-14(22)17(24)21-15(18(25)26)9-11-6-7-12(19)10-13(11)20/h2,6-7,10,14-15,25-26H,1,3-5,8-9H2,(H,21,24)/t14-,15+/m1/s1
InChIKeyYMDDNKYFBGZHJL-CABCVRRESA-N
XLogP1.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 2232369
2,4-dichloro-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]benzamide
CID 2468467
2,4-dichloro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 5195773
3-Amino-N-((R)-1-(2,4-dichloro-benzyl)-2-{4-[1-(isobutylamino-methyl)-cyclohexyl]-piperazin-1-yl}-2-oxo-ethyl)-propionamide
CID 44397079
3-Amino-N-[(R)-1-(2,4-dichloro-benzyl)-2-(4-{1-[(3,3-dimethyl-butylamino)-methyl]-cyclohexyl}-piperazin-1-yl)-2-oxo-ethyl]-propionamide
CID 44397080
N-[[1-[4-[(2R)-2-(3-aminopropanoylamino)-3-(2,4-dichlorophenyl)propanoyl]piperazin-1-yl]cyclohexyl]methyl]-1,2-dihydropyridine-5-carboxamide
CID 44397196
3-Amino-N-[2-[4-(1-aminomethyl-cyclohexyl)-piperazin-1-yl]-1-(2,4-dichloro-benzyl)-2-oxo-ethyl]-propionamide
CID 44397216
3-Amino-N-[(R)-2-(4-{1-[(cyclohexylmethyl-amino)-methyl]-cyclohexyl}-piperazin-1-yl)-1-(2,4-dichloro-benzyl)-2-oxo-ethyl]-propionamide
CID 44397279
3-Amino-N-((R)-1-(2,4-dichloro-benzyl)-2-oxo-2-{4-[1-(phenethylamino-methyl)-cyclohexyl]-piperazin-1-yl}-ethyl)-propionamide
CID 44397281
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[(1,2-dihydropyridin-6-ylmethylamino)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
CID 44397306
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-piperidin-4-ylpropanamide
CID 56663269
2-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 56663270

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid (CID 140880321) is [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid is C=CC(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O.
What is the InChIKey of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid?
The InChIKey is YMDDNKYFBGZHJL-CABCVRRESA-N. The full InChI is InChI=1S/C17H21BCl2N2O4/c1-2-16(23)22-8-4-3-5-14(22)17(24)21-15(18(25)26)9-11-6-7-12(19)10-13(11)20/h2,6-7,10,14-15,25-26H,1,3-5,8-9H2,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid has a molecular weight of 399.08 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).