N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide

C17H26BNO3 — CID 59755211

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide
SMILESCC(C)CC(C)(C(=O)Nc1ccc2c(c1)B(O)OC2)C(C)C
InChIInChI=1S/C17H26BNO3/c1-11(2)9-17(5,12(3)4)16(20)19-14-7-6-13-10-22-18(21)15(13)8-14/h6-8,11-12,21H,9-10H2,1-5H3,(H,19,20)
InChIKeyNYLBCZWQNBXZDO-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.55
Rot. Bonds5

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide (PubChem CID 59755211) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide
PubChem CID59755211
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide
SMILESCC(C)CC(C)(C(=O)Nc1ccc2c(c1)B(O)OC2)C(C)C
InChIInChI=1S/C17H26BNO3/c1-11(2)9-17(5,12(3)4)16(20)19-14-7-6-13-10-22-18(21)15(13)8-14/h6-8,11-12,21H,9-10H2,1-5H3,(H,19,20)
InChIKeyNYLBCZWQNBXZDO-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
CID 143267078
S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147711467
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
CID 68567912
(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 139270772
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
CID 70792021
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 50939696
5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
CID 46193907
methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
CID 143895404
1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
CID 54587116
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
CID 71008717
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide (CID 59755211) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide is CC(C)CC(C)(C(=O)Nc1ccc2c(c1)B(O)OC2)C(C)C.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide?
The InChIKey is NYLBCZWQNBXZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-11(2)9-17(5,12(3)4)16(20)19-14-7-6-13-10-22-18(21)15(13)8-14/h6-8,11-12,21H,9-10H2,1-5H3,(H,19,20).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide has a molecular weight of 303.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,4-dimethyl-2-propan-2-ylpentanamide is sourced from PubChem (CID 59755211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).