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

C19H26FNO2 — CID 155882844

IUPACtert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(F)c1)C2
InChIInChI=1S/C19H26FNO2/c1-18(2,3)23-17(22)21-9-7-19(8-10-21)12-15(13-19)14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyLCXPZVHMQZITRX-UHFFFAOYSA-N
MW319.42 g/mol
LogP4.72
Rot. Bonds1

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

tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 155882844) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID155882844
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(F)c1)C2
InChIInChI=1S/C19H26FNO2/c1-18(2,3)23-17(22)21-9-7-19(8-10-21)12-15(13-19)14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyLCXPZVHMQZITRX-UHFFFAOYSA-N
XLogP4.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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US11440922, Example 19
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Tert-butyl 4-phenylpiperidine-1-carboxylate
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Ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
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Tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
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tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
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Tert-butyl 4-(aminomethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 59321362
tert-Butyl 4-(aminomethyl)-4-(4-fluorobenzyl)piperidine-1-carboxylate
CID 69121570
US11214540, Example 49
CID 142475075
US11214540, Example 56
CID 155139247
Tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate
CID 10565452
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 86276676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 155882844) is tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(F)c1)C2.
What is the InChIKey of tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is LCXPZVHMQZITRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-18(2,3)23-17(22)21-9-7-19(8-10-21)12-15(13-19)14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(3-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 4.72, 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-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 155882844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).