7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H16ClNO4 — CID 115884380

IUPAC7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(O)C(C)(C)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-7(16)13(2,3)15-12(17)8-4-9(14)11-10(5-8)18-6-19-11/h4-5,7,16H,6H2,1-3H3,(H,15,17)
InChIKeyAKYUHLBXYWRJLT-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.96
Rot. Bonds3

About 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 115884380) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID115884380
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(O)C(C)(C)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-7(16)13(2,3)15-12(17)8-4-9(14)11-10(5-8)18-6-19-11/h4-5,7,16H,6H2,1-3H3,(H,15,17)
InChIKeyAKYUHLBXYWRJLT-UHFFFAOYSA-N
XLogP1.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115870009
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
N-(1-amino-2-cyclopropylpropan-2-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119575688
7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 46515788
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
N-(3-tert-butyl-1,2-oxazol-5-yl)-7-chloro-1,3-benzodioxole-5-carboxamide
CID 9467437
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 115884380) is 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(O)C(C)(C)NC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is AKYUHLBXYWRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(16)13(2,3)15-12(17)8-4-9(14)11-10(5-8)18-6-19-11/h4-5,7,16H,6H2,1-3H3,(H,15,17).
What are the key properties of 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 115884380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).