tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate

C21H32F3N3O9 — CID 171557108

IUPACtert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C21H32F3N3O9/c1-20(2,3)36-16(29)11-33-5-4-32-6-7-34-15-8-14(21(22,23)24)26-19(27-15)25-12-10-35-13(9-28)18(31)17(12)30/h8,12-13,17-18,28,30-31H,4-7,9-11H2,1-3H3,(H,25,26,27)/t12-,13+,17+,18-/m0/s1
InChIKeyYEPKLMBLNNXDME-DECQCQTCSA-N
MW527.49 g/mol
LogP0.14
Rot. Bonds12

About tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate (PubChem CID 171557108) has the molecular formula C21H32F3N3O9 and a molecular weight of 527.49 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
PubChem CID171557108
Molecular FormulaC21H32F3N3O9
Molecular Weight527.49 g/mol
Exact Mass527.21
IUPAC Nametert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C21H32F3N3O9/c1-20(2,3)36-16(29)11-33-5-4-32-6-7-34-15-8-14(21(22,23)24)26-19(27-15)25-12-10-35-13(9-28)18(31)17(12)30/h8,12-13,17-18,28,30-31H,4-7,9-11H2,1-3H3,(H,25,26,27)/t12-,13+,17+,18-/m0/s1
InChIKeyYEPKLMBLNNXDME-DECQCQTCSA-N
XLogP0.14
TPSA161.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate (CID 171557108) is tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOc1cc(C(F)(F)F)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
The InChIKey is YEPKLMBLNNXDME-DECQCQTCSA-N. The full InChI is InChI=1S/C21H32F3N3O9/c1-20(2,3)36-16(29)11-33-5-4-32-6-7-34-15-8-14(21(22,23)24)26-19(27-15)25-12-10-35-13(9-28)18(31)17(12)30/h8,12-13,17-18,28,30-31H,4-7,9-11H2,1-3H3,(H,25,26,27)/t12-,13+,17+,18-/m0/s1.
What are the key properties of tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate has a molecular weight of 527.49 g/mol, XLogP of 0.14, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate is sourced from PubChem (CID 171557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).