(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride

C15H29ClN2O — CID 119261787

IUPAC(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CC2(C)CC1CC(C)(C)C2.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-10(2)12(16)13(18)17-9-15(5)7-11(17)6-14(3,4)8-15;/h10-12H,6-9,16H2,1-5H3;1H/t11?,12-,15?;/m0./s1
InChIKeyGWDPJPWOFMSTNN-UOOFPQKPSA-N
MW288.86 g/mol
LogP2.82
Rot. Bonds2

About (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride

(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride (PubChem CID 119261787) has the molecular formula C15H29ClN2O and a molecular weight of 288.86 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride
PubChem CID119261787
Molecular FormulaC15H29ClN2O
Molecular Weight288.86 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CC2(C)CC1CC(C)(C)C2.Cl
InChIInChI=1S/C15H28N2O.ClH/c1-10(2)12(16)13(18)17-9-15(5)7-11(17)6-14(3,4)8-15;/h10-12H,6-9,16H2,1-5H3;1H/t11?,12-,15?;/m0./s1
InChIKeyGWDPJPWOFMSTNN-UOOFPQKPSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride (CID 119261787) is (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CC2(C)CC1CC(C)(C)C2.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride?
The InChIKey is GWDPJPWOFMSTNN-UOOFPQKPSA-N. The full InChI is InChI=1S/C15H28N2O.ClH/c1-10(2)12(16)13(18)17-9-15(5)7-11(17)6-14(3,4)8-15;/h10-12H,6-9,16H2,1-5H3;1H/t11?,12-,15?;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride?
(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride has a molecular weight of 288.86 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119261787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).