tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H25ClFNO4 — CID 67402796

IUPACtert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C19H25ClFNO4/c1-17(2,3)26-16(23)22-6-4-18(5-7-22)11-19(24,12-25-18)13-8-14(20)10-15(21)9-13/h8-10,24H,4-7,11-12H2,1-3H3
InChIKeyBVYQNJGXTXCSRA-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 67402796) has the molecular formula C19H25ClFNO4 and a molecular weight of 385.86 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID67402796
Molecular FormulaC19H25ClFNO4
Molecular Weight385.86 g/mol
Exact Mass385.15
IUPAC Nametert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C19H25ClFNO4/c1-17(2,3)26-16(23)22-6-4-18(5-7-22)11-19(24,12-25-18)13-8-14(20)10-15(21)9-13/h8-10,24H,4-7,11-12H2,1-3H3
InChIKeyBVYQNJGXTXCSRA-UHFFFAOYSA-N
XLogP3.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 67402796) is tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(c1cc(F)cc(Cl)c1)CO2.
What is the InChIKey of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is BVYQNJGXTXCSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO4/c1-17(2,3)26-16(23)22-6-4-18(5-7-22)11-19(24,12-25-18)13-8-14(20)10-15(21)9-13/h8-10,24H,4-7,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 385.86 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67402796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).