tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

C29H39F3N4O4 — CID 142313728

IUPACtert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1
InChIInChI=1S/C29H39F3N4O4/c1-27(2,3)40-25(37)9-17-38-16-8-22-5-4-6-23(19-22)20-35-13-10-28(11-14-35)21-36(15-18-39-28)26-33-12-7-24(34-26)29(30,31)32/h4-7,12,19H,8-11,13-18,20-21H2,1-3H3
InChIKeyJLHCOLNOMUXSQL-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.66
Rot. Bonds9

About tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (PubChem CID 142313728) has the molecular formula C29H39F3N4O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
PubChem CID142313728
Molecular FormulaC29H39F3N4O4
Molecular Weight564.65 g/mol
Exact Mass564.29
IUPAC Nametert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1
InChIInChI=1S/C29H39F3N4O4/c1-27(2,3)40-25(37)9-17-38-16-8-22-5-4-6-23(19-22)20-35-13-10-28(11-14-35)21-36(15-18-39-28)26-33-12-7-24(34-26)29(30,31)32/h4-7,12,19H,8-11,13-18,20-21H2,1-3H3
InChIKeyJLHCOLNOMUXSQL-UHFFFAOYSA-N
XLogP4.66
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate with MolForge

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Related Compounds

(3-Methylphenyl)methyl-[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]diazene
CID 90859366
1-Oxo-1-(4-{4-[3-(trifluoromethyl)phenyl]pyrimidin-2-YL}piperazin-1-YL)propan-2-YL acetate
CID 46081700
8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745837
Ethyl 3-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propanoate
CID 132463685
3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid methyl ester
CID 57761814
3-(3-{2-Morpholin-4-yl-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-4-yl}-phenyl)-propionic acid
CID 57761903
(4-{4-[1-(5-Ethyl-pyrimidin-2-yl)-piperidin-4-yloxyimino]-piperidin-1-yl}-2,5-difluoro-phenyl)-acetic acid tert-butyl ester
CID 86655031
Tert-butyl 3-[2-[3-[[4-(4-ethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorophenyl]ethoxy]propanoate
CID 134394454
3-[2-[3-[[4-[4-(Trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoic acid
CID 142313629
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
CID 142313654
[2-Fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 152889282
[2-Methyl-1-oxo-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]propan-2-yl] acetate
CID 46082192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate (CID 142313728) is tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
The InChIKey is JLHCOLNOMUXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O4/c1-27(2,3)40-25(37)9-17-38-16-8-22-5-4-6-23(19-22)20-35-13-10-28(11-14-35)21-36(15-18-39-28)26-33-12-7-24(34-26)29(30,31)32/h4-7,12,19H,8-11,13-18,20-21H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate has a molecular weight of 564.65 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).