[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

C23H20F3N3O6 — CID 148927477

IUPAC[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1CCC2(C1)CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C23H20F3N3O6/c24-23(25,26)35-16-4-1-14(2-5-16)10-33-21(32)28-8-7-22(11-28)12-29(13-22)19(30)15-3-6-17-18(9-15)34-20(31)27-17/h1-6,9H,7-8,10-13H2,(H,27,31)
InChIKeyPLGQVWBPMQBCAF-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.50
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 148927477) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID148927477
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1CCC2(C1)CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2
InChIInChI=1S/C23H20F3N3O6/c24-23(25,26)35-16-4-1-14(2-5-16)10-33-21(32)28-8-7-22(11-28)12-29(13-22)19(30)15-3-6-17-18(9-15)34-20(31)27-17/h1-6,9H,7-8,10-13H2,(H,27,31)
InChIKeyPLGQVWBPMQBCAF-UHFFFAOYSA-N
XLogP3.50
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 90018905
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 162609034
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90019034
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86299027
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
5-(8-oxo-2,7-diazaspiro[4.4]nonane-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 138999475
(5-chloro-1H-indol-2-yl)-[7-[[4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
CID 138403807
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 148927477) is [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1)N1CCC2(C1)CN(C(=O)c1ccc3[nH]c(=O)oc3c1)C2.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is PLGQVWBPMQBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c24-23(25,26)35-16-4-1-14(2-5-16)10-33-21(32)28-8-7-22(11-28)12-29(13-22)19(30)15-3-6-17-18(9-15)34-20(31)27-17/h1-6,9H,7-8,10-13H2,(H,27,31).
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 491.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 148927477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).