9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C11H19N3O2 — CID 119805382

IUPAC9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCC(N)CC(=O)N1C2CCC1CC(=O)NC2
InChIInChI=1S/C11H19N3O2/c1-7(12)4-11(16)14-8-2-3-9(14)6-13-10(15)5-8/h7-9H,2-6,12H2,1H3,(H,13,15)
InChIKeyLLPSYNYPFKODSY-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.40
Rot. Bonds2

About 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 119805382) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID119805382
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCC(N)CC(=O)N1C2CCC1CC(=O)NC2
InChIInChI=1S/C11H19N3O2/c1-7(12)4-11(16)14-8-2-3-9(14)6-13-10(15)5-8/h7-9H,2-6,12H2,1H3,(H,13,15)
InChIKeyLLPSYNYPFKODSY-UHFFFAOYSA-N
XLogP-0.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-[(2R)-2-aminopropanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 119335995
(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 55252779
(1R,6S)-9-(2-thiophen-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 133139082
(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 124710287
trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid
CID 129466723
(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 50958022
9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
CID 119335990
4-(3-aminobutanoyl)-1,4-diazepan-2-one
CID 65366461
(1R,6S)-9-propyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51893383
2-(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)-N-(1-phenylethyl)acetamide
CID 6488066
4-[4-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 81478905
2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid
CID 119186738

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 119805382) is 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is CC(N)CC(=O)N1C2CCC1CC(=O)NC2.
What is the InChIKey of 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is LLPSYNYPFKODSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(12)4-11(16)14-8-2-3-9(14)6-13-10(15)5-8/h7-9H,2-6,12H2,1H3,(H,13,15).
What are the key properties of 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 225.29 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 119805382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).