(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride

C12H25ClN2O2 — CID 119771958

IUPAC(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride
SMILESCC1CN(C(=O)[C@@H](N)C(C)(C)C)CCCO1.Cl
InChIInChI=1S/C12H24N2O2.ClH/c1-9-8-14(6-5-7-16-9)11(15)10(13)12(2,3)4;/h9-10H,5-8,13H2,1-4H3;1H/t9?,10-;/m1./s1
InChIKeyUGSYALGUJKIFSV-FJYJDOHQSA-N
MW264.80 g/mol
LogP1.42
Rot. Bonds1

About (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride

(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride (PubChem CID 119771958) has the molecular formula C12H25ClN2O2 and a molecular weight of 264.80 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride
PubChem CID119771958
Molecular FormulaC12H25ClN2O2
Molecular Weight264.80 g/mol
Exact Mass264.16
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride
SMILESCC1CN(C(=O)[C@@H](N)C(C)(C)C)CCCO1.Cl
InChIInChI=1S/C12H24N2O2.ClH/c1-9-8-14(6-5-7-16-9)11(15)10(13)12(2,3)4;/h9-10H,5-8,13H2,1-4H3;1H/t9?,10-;/m1./s1
InChIKeyUGSYALGUJKIFSV-FJYJDOHQSA-N
XLogP1.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride with MolForge

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Related Compounds

2-amino-3-methyl-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
CID 62973813
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
(2R)-2-amino-3-methyl-1-(2-methylmorpholin-4-yl)butan-1-one
CID 79011523
(2S)-2-amino-3-methyl-1-(2-methylmorpholin-4-yl)butan-1-one
CID 61148534
2-amino-1-(2-methyl-1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119316813
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3,3-dimethylbutan-1-one
CID 103928484
(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119874499
(2R)-2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3,3-dimethylbutan-1-one
CID 102932602
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-3-carboxylic acid
CID 61157543
(2R)-2-amino-1-[(2R)-2-methyl-1,4-oxazepan-4-yl]-3-phenylpropan-1-one
CID 94907209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride (CID 119771958) is (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride is CC1CN(C(=O)[C@@H](N)C(C)(C)C)CCCO1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride?
The InChIKey is UGSYALGUJKIFSV-FJYJDOHQSA-N. The full InChI is InChI=1S/C12H24N2O2.ClH/c1-9-8-14(6-5-7-16-9)11(15)10(13)12(2,3)4;/h9-10H,5-8,13H2,1-4H3;1H/t9?,10-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride?
(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride has a molecular weight of 264.80 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119771958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).