tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C18H29FN2O3 — CID 171832484

IUPACtert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)C1(F)CC1)CC2
InChIInChI=1S/C18H29FN2O3/c1-16(2,3)24-15(23)21-12-8-17(9-13-21)6-10-20(11-7-17)14(22)18(19)4-5-18/h4-13H2,1-3H3
InChIKeyBDMCITCDBNIHJY-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 171832484) has the molecular formula C18H29FN2O3 and a molecular weight of 340.44 g/mol. Its IUPAC name is tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID171832484
Molecular FormulaC18H29FN2O3
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Nametert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)C1(F)CC1)CC2
InChIInChI=1S/C18H29FN2O3/c1-16(2,3)24-15(23)21-12-8-17(9-13-21)6-10-20(11-7-17)14(22)18(19)4-5-18/h4-13H2,1-3H3
InChIKeyBDMCITCDBNIHJY-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 155894204
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 171832484) is tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)C1(F)CC1)CC2.
What is the InChIKey of tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is BDMCITCDBNIHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O3/c1-16(2,3)24-15(23)21-12-8-17(9-13-21)6-10-20(11-7-17)14(22)18(19)4-5-18/h4-13H2,1-3H3.
What are the key properties of tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 340.44 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171832484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).