(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one

C13H25N3O — CID 134857624

IUPAC(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C13H25N3O/c1-9(2)3-12(14)13(17)16-7-10-4-11(8-16)6-15-5-10/h9-12,15H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyBVGCNXBWSPEKKZ-MCIGGMRASA-N
MW239.36 g/mol
LogP0.43
Rot. Bonds3

About (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one

(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one (PubChem CID 134857624) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one
PubChem CID134857624
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C13H25N3O/c1-9(2)3-12(14)13(17)16-7-10-4-11(8-16)6-15-5-10/h9-12,15H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1
InChIKeyBVGCNXBWSPEKKZ-MCIGGMRASA-N
XLogP0.43
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-methylpentan-1-one
CID 104903853
1-(2-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720387
(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98540017
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 131664942
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
4-[(2S)-2-amino-4-methylpentanoyl]piperazine-1-sulfonamide
CID 61157441
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-4-methylpentan-1-one
CID 102932545
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
(2R)-2-amino-1-[(2S)-2-ethyl-4-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 143509162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one (CID 134857624) is (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one is CC(C)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)-4-methylpentan-1-one?
The InChIKey is BVGCNXBWSPEKKZ-MCIGGMRASA-N. The full InChI is InChI=1S/C13H25N3O/c1-9(2)3-12(14)13(17)16-7-10-4-11(8-16)6-15-5-10/h9-12,15H,3-8,14H2,1-2H3/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one?
(2S)-2-amino-1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-4-methylpentan-1-one has a molecular weight of 239.36 g/mol, XLogP of 0.43, 3 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)-4-methylpentan-1-one is sourced from PubChem (CID 134857624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).