(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride

C12H17ClN2O2 — CID 119293296

IUPAC(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
SMILESCC[C@H](N)C(=O)N1CCOc2ccccc21.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-2-9(13)12(15)14-7-8-16-11-6-4-3-5-10(11)14;/h3-6,9H,2,7-8,13H2,1H3;1H/t9-;/m0./s1
InChIKeyWYVRVCSUKIBTOU-FVGYRXGTSA-N
MW256.73 g/mol
LogP1.57
Rot. Bonds2

About (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride

(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride (PubChem CID 119293296) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
PubChem CID119293296
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
SMILESCC[C@H](N)C(=O)N1CCOc2ccccc21.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-2-9(13)12(15)14-7-8-16-11-6-4-3-5-10(11)14;/h3-6,9H,2,7-8,13H2,1H3;1H/t9-;/m0./s1
InChIKeyWYVRVCSUKIBTOU-FVGYRXGTSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
CID 64890115
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
N-ethyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 100610754
4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103871152
N-[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylethanesulfonamide
CID 100785453
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400
4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107146294
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride (CID 119293296) is (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride is CC[C@H](N)C(=O)N1CCOc2ccccc21.Cl.
What is the InChIKey of (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride?
The InChIKey is WYVRVCSUKIBTOU-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-2-9(13)12(15)14-7-8-16-11-6-4-3-5-10(11)14;/h3-6,9H,2,7-8,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride?
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119293296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).