tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate

C20H27F3N2O4 — CID 134830543

IUPACtert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(COCc2ccccc2)C(=O)C1CC(F)(F)F
InChIInChI=1S/C20H27F3N2O4/c1-19(2,3)29-18(27)25-11-7-10-24(17(26)16(25)12-20(21,22)23)14-28-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyFYGYQUMMEAXULD-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate

tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate (PubChem CID 134830543) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate
PubChem CID134830543
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(COCc2ccccc2)C(=O)C1CC(F)(F)F
InChIInChI=1S/C20H27F3N2O4/c1-19(2,3)29-18(27)25-11-7-10-24(17(26)16(25)12-20(21,22)23)14-28-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyFYGYQUMMEAXULD-UHFFFAOYSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate (CID 134830543) is tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(COCc2ccccc2)C(=O)C1CC(F)(F)F.
What is the InChIKey of tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is FYGYQUMMEAXULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-19(2,3)29-18(27)25-11-7-10-24(17(26)16(25)12-20(21,22)23)14-28-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate?
tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-(phenylmethoxymethyl)-2-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134830543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).