tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate

C16H28FNO3 — CID 155893873

IUPACtert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(CO)CC2
InChIInChI=1S/C16H28FNO3/c1-14(2,3)21-13(20)18-10-8-15(9-11-18)4-6-16(17,12-19)7-5-15/h19H,4-12H2,1-3H3
InChIKeyZXDULXKXRBJTAZ-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 155893873) has the molecular formula C16H28FNO3 and a molecular weight of 301.40 g/mol. Its IUPAC name is tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID155893873
Molecular FormulaC16H28FNO3
Molecular Weight301.40 g/mol
Exact Mass301.21
IUPAC Nametert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(CO)CC2
InChIInChI=1S/C16H28FNO3/c1-14(2,3)21-13(20)18-10-8-15(9-11-18)4-6-16(17,12-19)7-5-15/h19H,4-12H2,1-3H3
InChIKeyZXDULXKXRBJTAZ-UHFFFAOYSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 155893873) is tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(CO)CC2.
What is the InChIKey of tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is ZXDULXKXRBJTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO3/c1-14(2,3)21-13(20)18-10-8-15(9-11-18)4-6-16(17,12-19)7-5-15/h19H,4-12H2,1-3H3.
What are the key properties of tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 301.40 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-fluoro-9-(hydroxymethyl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 155893873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).