tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C29H36F3N3O3 — CID 143600030

IUPACtert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H36F3N3O3/c1-20-6-8-21(9-7-20)14-17-35-24(22-10-12-23(13-11-22)29(30,31)32)33(5)28(25(35)36)15-18-34(19-16-28)26(37)38-27(2,3)4/h6-13,24H,14-19H2,1-5H3/t24-/m1/s1
InChIKeyGLJUBMNDWGNWPT-XMMPIXPASA-N
MW531.62 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 143600030) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID143600030
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Nametert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H36F3N3O3/c1-20-6-8-21(9-7-20)14-17-35-24(22-10-12-23(13-11-22)29(30,31)32)33(5)28(25(35)36)15-18-34(19-16-28)26(37)38-27(2,3)4/h6-13,24H,14-19H2,1-5H3/t24-/m1/s1
InChIKeyGLJUBMNDWGNWPT-XMMPIXPASA-N
XLogP5.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 25066051
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
2-(4-cyclopropylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-N,1-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 25066663
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10549891
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 143600030) is tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate is Cc1ccc(CCN2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)N(C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GLJUBMNDWGNWPT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-20-6-8-21(9-7-20)14-17-35-24(22-10-12-23(13-11-22)29(30,31)32)33(5)28(25(35)36)15-18-34(19-16-28)26(37)38-27(2,3)4/h6-13,24H,14-19H2,1-5H3/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 143600030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).