tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate

C22H25Cl2F2N3O4 — CID 170758323

IUPACtert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCOCC2)C1
InChIInChI=1S/C22H25Cl2F2N3O4/c1-20(2,3)33-19(30)29-11-14(21(12-29)6-8-31-9-7-21)17-27-28-18(32-17)22(25,26)13-4-5-15(23)16(24)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyNUCMXSMEDQOXSC-UHFFFAOYSA-N
MW504.36 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 170758323) has the molecular formula C22H25Cl2F2N3O4 and a molecular weight of 504.36 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID170758323
Molecular FormulaC22H25Cl2F2N3O4
Molecular Weight504.36 g/mol
Exact Mass503.12
IUPAC Nametert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCOCC2)C1
InChIInChI=1S/C22H25Cl2F2N3O4/c1-20(2,3)33-19(30)29-11-14(21(12-29)6-8-31-9-7-21)17-27-28-18(32-17)22(25,26)13-4-5-15(23)16(24)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3
InChIKeyNUCMXSMEDQOXSC-UHFFFAOYSA-N
XLogP5.65
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 170758323) is tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(CCOCC2)C1.
What is the InChIKey of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is NUCMXSMEDQOXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F2N3O4/c1-20(2,3)33-19(30)29-11-14(21(12-29)6-8-31-9-7-21)17-27-28-18(32-17)22(25,26)13-4-5-15(23)16(24)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 504.36 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 170758323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).