tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

C19H25FN2O3 — CID 137362141

IUPACtert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCC(C1)N2C(=O)c1ccccc1F
InChIInChI=1S/C19H25FN2O3/c1-19(2,3)25-18(24)21-11-10-13-8-9-14(12-21)22(13)17(23)15-6-4-5-7-16(15)20/h4-7,13-14H,8-12H2,1-3H3
InChIKeyXBSFZZOEANGKAA-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (PubChem CID 137362141) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
PubChem CID137362141
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCC(C1)N2C(=O)c1ccccc1F
InChIInChI=1S/C19H25FN2O3/c1-19(2,3)25-18(24)21-11-10-13-8-9-14(12-21)22(13)17(23)15-6-4-5-7-16(15)20/h4-7,13-14H,8-12H2,1-3H3
InChIKeyXBSFZZOEANGKAA-UHFFFAOYSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97221979
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 146602552
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (CID 137362141) is tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2CCC(C1)N2C(=O)c1ccccc1F.
What is the InChIKey of tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The InChIKey is XBSFZZOEANGKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-19(2,3)25-18(24)21-11-10-13-8-9-14(12-21)22(13)17(23)15-6-4-5-7-16(15)20/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is sourced from PubChem (CID 137362141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).