1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one

C14H23F3N2O2 — CID 140929247

IUPAC1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)N1CC2COCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)18-6-10-8-21-9-11(7-18)19(10)12(20)4-5-14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyCUQNJVVYINYWEH-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.04
Rot. Bonds2

About 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one

1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 140929247) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
PubChem CID140929247
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)N1CC2COCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)18-6-10-8-21-9-11(7-18)19(10)12(20)4-5-14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyCUQNJVVYINYWEH-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-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

Related Compounds

4,4,4-Trifluoro-1-(7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129269498
4,4,4-Trifluoro-1-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129269970
4,4,4-Trifluoro-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 140929219
Tert-butyl 9-(2,2,2-trifluoroacetyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
CID 172264648
3,3-Difluoro-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 121548036
3,3-difluoro-1-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 124256532
3,3-difluoro-1-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 124256533
[9-(Cyclopropylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-(1-fluorocyclopropyl)methanone
CID 131684037
1-[4-(4,4-Difluoro-3-morpholin-4-ylbutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 136574599
1-(7-Tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4-difluoropentan-1-one
CID 157660468
2-Methyl-1-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)propan-1-one
CID 169044900
1-(7-Tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylpropan-1-one
CID 169846578

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one (CID 140929247) is 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one is CC(C)(C)N1CC2COCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is CUQNJVVYINYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-13(2,3)18-6-10-8-21-9-11(7-18)19(10)12(20)4-5-14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 308.34 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 140929247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).