(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one

C14H19NO3 — CID 159367838

IUPAC(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C14H19NO3/c1-9(16)12(15)7-10-4-5-13-11(6-10)8-17-14(2,3)18-13/h4-6,12H,7-8,15H2,1-3H3/t12-/m0/s1
InChIKeyLJIXJUZXASNNKG-LBPRGKRZSA-N
MW249.31 g/mol
LogP1.79
Rot. Bonds3

About (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one

(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one (PubChem CID 159367838) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
PubChem CID159367838
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C14H19NO3/c1-9(16)12(15)7-10-4-5-13-11(6-10)8-17-14(2,3)18-13/h4-6,12H,7-8,15H2,1-3H3/t12-/m0/s1
InChIKeyLJIXJUZXASNNKG-LBPRGKRZSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide
CID 139886513
(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91976836
2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
CID 82389430
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone
CID 22389546
2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 139270622
(1R)-2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 25098927
2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 13375620
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
CID 22987273
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
5-(2-aminopropyl)-3H-1-benzofuran-2,2-dicarboxylic acid
CID 22106719

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one (CID 159367838) is (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one is CC(=O)[C@@H](N)Cc1ccc2c(c1)COC(C)(C)O2.
What is the InChIKey of (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one?
The InChIKey is LJIXJUZXASNNKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(16)12(15)7-10-4-5-13-11(6-10)8-17-14(2,3)18-13/h4-6,12H,7-8,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one?
(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one is sourced from PubChem (CID 159367838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).