tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate

C20H29F3N2O4 — CID 174775725

IUPACtert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1cc(C(F)(F)F)cc(NC2CCNCC2)c1C
InChIInChI=1S/C15H19F3N2O2.C5H10O2/c1-9-12(14(21)22-2)7-10(15(16,17)18)8-13(9)20-11-3-5-19-6-4-11;1-5(2,3)7-4-6/h7-8,11,19-20H,3-6H2,1-2H3;4H,1-3H3
InChIKeyHWMVRUDXNLMVEP-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate

tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate (PubChem CID 174775725) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate
PubChem CID174775725
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Nametert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1cc(C(F)(F)F)cc(NC2CCNCC2)c1C
InChIInChI=1S/C15H19F3N2O2.C5H10O2/c1-9-12(14(21)22-2)7-10(15(16,17)18)8-13(9)20-11-3-5-19-6-4-11;1-5(2,3)7-4-6/h7-8,11,19-20H,3-6H2,1-2H3;4H,1-3H3
InChIKeyHWMVRUDXNLMVEP-UHFFFAOYSA-N
XLogP3.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate (CID 174775725) is tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate is CC(C)(C)OC=O.COC(=O)c1cc(C(F)(F)F)cc(NC2CCNCC2)c1C.
What is the InChIKey of tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate?
The InChIKey is HWMVRUDXNLMVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2.C5H10O2/c1-9-12(14(21)22-2)7-10(15(16,17)18)8-13(9)20-11-3-5-19-6-4-11;1-5(2,3)7-4-6/h7-8,11,19-20H,3-6H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate?
tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate has a molecular weight of 418.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 174775725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).