2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C21H28BrF3N2O2 — CID 153410809

IUPAC2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)COC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C21H28BrF3N2O2/c1-15(2)14-29-19(28)26-10-7-20(8-11-26)6-3-9-27(20)13-16-4-5-17(12-18(16)22)21(23,24)25/h4-5,12,15H,3,6-11,13-14H2,1-2H3
InChIKeyVNWSECXSAWZATK-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.69
Rot. Bonds4

About 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 153410809) has the molecular formula C21H28BrF3N2O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID153410809
Molecular FormulaC21H28BrF3N2O2
Molecular Weight477.37 g/mol
Exact Mass476.13
IUPAC Name2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)COC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C21H28BrF3N2O2/c1-15(2)14-29-19(28)26-10-7-20(8-11-26)6-3-9-27(20)13-16-4-5-17(12-18(16)22)21(23,24)25/h4-5,12,15H,3,6-11,13-14H2,1-2H3
InChIKeyVNWSECXSAWZATK-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(4,4-dihydroxy-3,3-dimethylbut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155018004
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921900
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;2-nitro-4-(trifluoromethyl)benzaldehyde
CID 159766350
1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
CID 135384512
[1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315620
1-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 97493619
tert-butyl 1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159166106
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142755165
2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
CID 163647945

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 153410809) is 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)COC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2Br)CC1.
What is the InChIKey of 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VNWSECXSAWZATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF3N2O2/c1-15(2)14-29-19(28)26-10-7-20(8-11-26)6-3-9-27(20)13-16-4-5-17(12-18(16)22)21(23,24)25/h4-5,12,15H,3,6-11,13-14H2,1-2H3.
What are the key properties of 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 477.37 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 153410809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).