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

C23H28ClF2N3O4 — CID 170757981

IUPACtert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCc1ccc(C(F)(F)c2nnc(C3CN(C(=O)OC(C)(C)C)CC34CCOCC4)o2)cc1Cl
InChIInChI=1S/C23H28ClF2N3O4/c1-14-5-6-15(11-17(14)24)23(25,26)19-28-27-18(32-19)16-12-29(20(30)33-21(2,3)4)13-22(16)7-9-31-10-8-22/h5-6,11,16H,7-10,12-13H2,1-4H3
InChIKeyBMFUYFUQPOLPLY-UHFFFAOYSA-N
MW483.94 g/mol
LogP5.30
Rot. Bonds3

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

tert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 170757981) has the molecular formula C23H28ClF2N3O4 and a molecular weight of 483.94 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID170757981
Molecular FormulaC23H28ClF2N3O4
Molecular Weight483.94 g/mol
Exact Mass483.17
IUPAC Nametert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCc1ccc(C(F)(F)c2nnc(C3CN(C(=O)OC(C)(C)C)CC34CCOCC4)o2)cc1Cl
InChIInChI=1S/C23H28ClF2N3O4/c1-14-5-6-15(11-17(14)24)23(25,26)19-28-27-18(32-19)16-12-29(20(30)33-21(2,3)4)13-22(16)7-9-31-10-8-22/h5-6,11,16H,7-10,12-13H2,1-4H3
InChIKeyBMFUYFUQPOLPLY-UHFFFAOYSA-N
XLogP5.30
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.30
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-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 170757981) is tert-butyl 4-[5-[(3-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate is Cc1ccc(C(F)(F)c2nnc(C3CN(C(=O)OC(C)(C)C)CC34CCOCC4)o2)cc1Cl.
What is the InChIKey of tert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is BMFUYFUQPOLPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N3O4/c1-14-5-6-15(11-17(14)24)23(25,26)19-28-27-18(32-19)16-12-29(20(30)33-21(2,3)4)13-22(16)7-9-31-10-8-22/h5-6,11,16H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 4-[5-[(3-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 483.94 g/mol, XLogP of 5.30, 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-chloro-4-methylphenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 170757981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).