tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate

C23H29F3N2O4 — CID 146435114

IUPACtert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CC(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C23H29F3N2O4/c1-14(2)27-13-18(29)28(12-15-6-8-17(9-7-15)23(24,25)26)22(20(27)31)10-16(11-22)19(30)32-21(3,4)5/h6-9,14,16H,10-13H2,1-5H3
InChIKeyAQLFZHANSNFRHX-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 146435114) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID146435114
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CC(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C23H29F3N2O4/c1-14(2)27-13-18(29)28(12-15-6-8-17(9-7-15)23(24,25)26)22(20(27)31)10-16(11-22)19(30)32-21(3,4)5/h6-9,14,16H,10-13H2,1-5H3
InChIKeyAQLFZHANSNFRHX-UHFFFAOYSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate (CID 146435114) is tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate is CC(C)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CC(C(=O)OC(C)(C)C)C2)C1=O.
What is the InChIKey of tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is AQLFZHANSNFRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c1-14(2)27-13-18(29)28(12-15-6-8-17(9-7-15)23(24,25)26)22(20(27)31)10-16(11-22)19(30)32-21(3,4)5/h6-9,14,16H,10-13H2,1-5H3.
What are the key properties of tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 146435114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).