tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H26FNO4 — CID 18374658

IUPACtert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C20H26FNO4/c1-19(2,3)26-18(24)22-10-8-20(9-11-22)13-15(17(23)25-20)12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeySOXCXOXZRHNAGJ-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 18374658) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID18374658
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nametert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C20H26FNO4/c1-19(2,3)26-18(24)22-10-8-20(9-11-22)13-15(17(23)25-20)12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeySOXCXOXZRHNAGJ-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 18374658) is tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)C(=O)O2.
What is the InChIKey of tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is SOXCXOXZRHNAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-19(2,3)26-18(24)22-10-8-20(9-11-22)13-15(17(23)25-20)12-14-4-6-16(21)7-5-14/h4-7,15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-fluorophenyl)methyl]-2-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 18374658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).