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

C19H25ClFNO3 — CID 67403033

IUPACtert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C19H25ClFNO3/c1-18(2,3)25-17(23)22-6-4-19(5-7-22)11-14(12-24-19)13-8-15(20)10-16(21)9-13/h8-10,14H,4-7,11-12H2,1-3H3
InChIKeyUOOUYZPPDVVCHT-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.75
Rot. Bonds1

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

tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 67403033) has the molecular formula C19H25ClFNO3 and a molecular weight of 369.86 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID67403033
Molecular FormulaC19H25ClFNO3
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Nametert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C19H25ClFNO3/c1-18(2,3)25-17(23)22-6-4-19(5-7-22)11-14(12-24-19)13-8-15(20)10-16(21)9-13/h8-10,14H,4-7,11-12H2,1-3H3
InChIKeyUOOUYZPPDVVCHT-UHFFFAOYSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 67403033) is tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cc(F)cc(Cl)c1)CO2.
What is the InChIKey of tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is UOOUYZPPDVVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO3/c1-18(2,3)25-17(23)22-6-4-19(5-7-22)11-14(12-24-19)13-8-15(20)10-16(21)9-13/h8-10,14H,4-7,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 369.86 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67403033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).