(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride

C15H27ClN2O2S — CID 154918548

IUPAC(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC2(C=C(C)CCO2)CC1.Cl
InChIInChI=1S/C15H26N2O2S.ClH/c1-12-3-9-19-15(11-12)5-7-17(8-6-15)14(18)13(16)4-10-20-2;/h11,13H,3-10,16H2,1-2H3;1H/t13-;/m0./s1
InChIKeyYEZIGIZEYVIIGS-ZOWNYOTGSA-N
MW334.91 g/mol
LogP2.22
Rot. Bonds4

About (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 154918548) has the molecular formula C15H27ClN2O2S and a molecular weight of 334.91 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID154918548
Molecular FormulaC15H27ClN2O2S
Molecular Weight334.91 g/mol
Exact Mass334.15
IUPAC Name(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC2(C=C(C)CCO2)CC1.Cl
InChIInChI=1S/C15H26N2O2S.ClH/c1-12-3-9-19-15(11-12)5-7-17(8-6-15)14(18)13(16)4-10-20-2;/h11,13H,3-10,16H2,1-2H3;1H/t13-;/m0./s1
InChIKeyYEZIGIZEYVIIGS-ZOWNYOTGSA-N
XLogP2.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.91
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119315111
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119294273
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
(2R)-2-amino-4-methylsulfanyl-1-(6-oxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
CID 99703756
(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 154894770
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
CID 76981850
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride (CID 154918548) is (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC2(C=C(C)CCO2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is YEZIGIZEYVIIGS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H26N2O2S.ClH/c1-12-3-9-19-15(11-12)5-7-17(8-6-15)14(18)13(16)4-10-20-2;/h11,13H,3-10,16H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 334.91 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 154918548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).