tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate

C19H25ClFNO2 — CID 155882808

IUPACtert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C19H25ClFNO2/c1-18(2,3)24-17(23)22-8-6-19(7-9-22)11-14(12-19)13-4-5-16(21)15(20)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyBSESFHBJURCFMH-UHFFFAOYSA-N
MW353.87 g/mol
LogP5.37
Rot. Bonds1

About tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 155882808) has the molecular formula C19H25ClFNO2 and a molecular weight of 353.87 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID155882808
Molecular FormulaC19H25ClFNO2
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C19H25ClFNO2/c1-18(2,3)24-17(23)22-8-6-19(7-9-22)11-14(12-19)13-4-5-16(21)15(20)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyBSESFHBJURCFMH-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 155882808) is tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is BSESFHBJURCFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO2/c1-18(2,3)24-17(23)22-8-6-19(7-9-22)11-14(12-19)13-4-5-16(21)15(20)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 353.87 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 155882808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).