1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one

C10H18N2O — CID 45119410

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one
SMILESCCC(=O)N1C2CCNCC1CC2
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-8-3-4-9(12)7-11-6-5-8/h8-9,11H,2-7H2,1H3
InChIKeyWMDWOVROPQPTLH-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.75
Rot. Bonds1

About 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one (PubChem CID 45119410) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one
PubChem CID45119410
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one
SMILESCCC(=O)N1C2CCNCC1CC2
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-8-3-4-9(12)7-11-6-5-8/h8-9,11H,2-7H2,1H3
InChIKeyWMDWOVROPQPTLH-UHFFFAOYSA-N
XLogP0.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-Methyl-3,9-diazabicyclo(4.2.1)nonan-4-one
CID 557466
N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetamide
CID 102583722
rac-(1R,6S)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 52644091
rac-(1R,6S)-3-methyl-3,9-diazabicyclo(4.2.1)nonan-4-one hydrochloride
CID 75530872
1-Acetamidopyrrolizidine
CID 60769230
1-[(3S)-3-(cycloheptylamino)pyrrolidin-1-yl]propan-1-one
CID 97095100
1-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 79079206
2-Amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79812048
1-(3,9-Diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one
CID 81482784
1-(3,9-Diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
CID 81482887
1-(3,9-Diazabicyclo[4.2.1]nonan-3-yl)-4,4,4-trifluorobutan-1-one
CID 81483363
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81490970

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one (CID 45119410) is 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one is CCC(=O)N1C2CCNCC1CC2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
The InChIKey is WMDWOVROPQPTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-10(13)12-8-3-4-9(12)7-11-6-5-8/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)propan-1-one is sourced from PubChem (CID 45119410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).