3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate

C14H17F3N2O4 — CID 67270999

IUPAC3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccnc(C(F)(F)F)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-11(21)9(10(20)22-4)7-8-5-6-18-12(19-8)14(15,16)17/h5-6,9H,7H2,1-4H3
InChIKeyNVDDKUHQQLBGIL-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.17
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate (PubChem CID 67270999) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate
PubChem CID67270999
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccnc(C(F)(F)F)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-11(21)9(10(20)22-4)7-8-5-6-18-12(19-8)14(15,16)17/h5-6,9H,7H2,1-4H3
InChIKeyNVDDKUHQQLBGIL-UHFFFAOYSA-N
XLogP2.17
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate (CID 67270999) is 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate is COC(=O)C(Cc1ccnc(C(F)(F)F)n1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate?
The InChIKey is NVDDKUHQQLBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-13(2,3)23-11(21)9(10(20)22-4)7-8-5-6-18-12(19-8)14(15,16)17/h5-6,9H,7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate has a molecular weight of 334.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]propanedioate is sourced from PubChem (CID 67270999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).