[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid

C17H25BClNO4 — CID 58361568

IUPAC[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid
SMILESCC(C)C[C@H](CC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C17H25BClNO4/c1-11(2)9-13(18(23)24)10-15(21)17(3,4)20-16(22)12-5-7-14(19)8-6-12/h5-8,11,13,23-24H,9-10H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyNWXSJSPTBDDSBR-CYBMUJFWSA-N
MW353.66 g/mol
LogP2.70
Rot. Bonds8

About [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid

[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid (PubChem CID 58361568) has the molecular formula C17H25BClNO4 and a molecular weight of 353.66 g/mol. Its IUPAC name is [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid.

Molecular Properties

Compound Name[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid
PubChem CID58361568
Molecular FormulaC17H25BClNO4
Molecular Weight353.66 g/mol
Exact Mass353.16
IUPAC Name[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid
SMILESCC(C)C[C@H](CC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1)B(O)O
InChIInChI=1S/C17H25BClNO4/c1-11(2)9-13(18(23)24)10-15(21)17(3,4)20-16(22)12-5-7-14(19)8-6-12/h5-8,11,13,23-24H,9-10H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyNWXSJSPTBDDSBR-CYBMUJFWSA-N
XLogP2.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 52.70
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-chloro-N-(5-hydroxy-2-methylpentan-2-yl)benzamide
CID 136573165
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide
CID 39357973
4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347731
N-(2-bromo-4-methylpentyl)-4-chlorobenzamide
CID 107157900
4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid
CID 24961174
4-chloro-N-propan-2-ylbenzamide
CID 24045
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880
4-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941003
4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8714295
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357738
(4-chlorophenyl) 2-chloro-4-[(3,5-dichlorobenzoyl)amino]-4-methyl-3-oxopentanoate
CID 15754056

Frequently Asked Questions

What is the IUPAC name of [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid?
The IUPAC name of [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid (CID 58361568) is [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid.
What is the SMILES notation for [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid?
The canonical SMILES for [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid is CC(C)C[C@H](CC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1)B(O)O.
What is the InChIKey of [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid?
The InChIKey is NWXSJSPTBDDSBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25BClNO4/c1-11(2)9-13(18(23)24)10-15(21)17(3,4)20-16(22)12-5-7-14(19)8-6-12/h5-8,11,13,23-24H,9-10H2,1-4H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid?
[(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid has a molecular weight of 353.66 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-7-[(4-chlorobenzoyl)amino]-2,7-dimethyl-6-oxooctan-4-yl]boronic acid is sourced from PubChem (CID 58361568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).