tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H27F4N3O4 — CID 155341356

IUPACtert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CC[C@](O)(COCC(F)F)C3
InChIInChI=1S/C19H27F4N3O4/c1-17(2,3)30-16(27)25-7-4-13-12(8-25)15-19(22,23)6-5-18(28,10-26(15)24-13)11-29-9-14(20)21/h14,28H,4-11H2,1-3H3/t18-/m1/s1
InChIKeyKXKCCCPRQQLNDS-GOSISDBHSA-N
MW437.43 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341356) has the molecular formula C19H27F4N3O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341356
Molecular FormulaC19H27F4N3O4
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC Nametert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CC[C@](O)(COCC(F)F)C3
InChIInChI=1S/C19H27F4N3O4/c1-17(2,3)30-16(27)25-7-4-13-12(8-25)15-19(22,23)6-5-18(28,10-26(15)24-13)11-29-9-14(20)21/h14,28H,4-11H2,1-3H3/t18-/m1/s1
InChIKeyKXKCCCPRQQLNDS-GOSISDBHSA-N
XLogP3.07
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341356) is tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CC[C@](O)(COCC(F)F)C3.
What is the InChIKey of tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is KXKCCCPRQQLNDS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27F4N3O4/c1-17(2,3)30-16(27)25-7-4-13-12(8-25)15-19(22,23)6-5-18(28,10-26(15)24-13)11-29-9-14(20)21/h14,28H,4-11H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).