(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one

C12H23N3O — CID 134834869

IUPAC(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H23N3O/c1-8(2)11(13)12(16)15-6-9-3-10(7-15)5-14-4-9/h8-11,14H,3-7,13H2,1-2H3/t9?,10?,11-/m0/s1
InChIKeyMPXXLSUWTDSATF-ILDUYXDCSA-N
MW225.34 g/mol
LogP0.04
Rot. Bonds2

About (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one

(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one (PubChem CID 134834869) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
PubChem CID134834869
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H23N3O/c1-8(2)11(13)12(16)15-6-9-3-10(7-15)5-14-4-9/h8-11,14H,3-7,13H2,1-2H3/t9?,10?,11-/m0/s1
InChIKeyMPXXLSUWTDSATF-ILDUYXDCSA-N
XLogP0.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one (CID 134834869) is (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CC2CNCC(C2)C1.
What is the InChIKey of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
The InChIKey is MPXXLSUWTDSATF-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H23N3O/c1-8(2)11(13)12(16)15-6-9-3-10(7-15)5-14-4-9/h8-11,14H,3-7,13H2,1-2H3/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one?
(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one has a molecular weight of 225.34 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 134834869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).