tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate

C35H46F3N3O6 — CID 70837117

IUPACtert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C)C3CN(C(=O)OC(C)(C)C)CCC3Cc3ccccc3)cc21
InChIInChI=1S/C35H46F3N3O6/c1-33(2,3)47-32(44)40-17-15-24(19-23-13-9-8-10-14-23)28(22-40)39(6)30(42)25-20-27-29(21-26(25)35(36,37)38)46-34(4,5)31(43)41(27)16-11-12-18-45-7/h8-10,13-14,20-21,24,28H,11-12,15-19,22H2,1-7H3
InChIKeySCOVXLFKOBGBAP-UHFFFAOYSA-N
MW661.76 g/mol
LogP6.58
Rot. Bonds9

About tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate (PubChem CID 70837117) has the molecular formula C35H46F3N3O6 and a molecular weight of 661.76 g/mol. Its IUPAC name is tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate
PubChem CID70837117
Molecular FormulaC35H46F3N3O6
Molecular Weight661.76 g/mol
Exact Mass661.33
IUPAC Nametert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C)C3CN(C(=O)OC(C)(C)C)CCC3Cc3ccccc3)cc21
InChIInChI=1S/C35H46F3N3O6/c1-33(2,3)47-32(44)40-17-15-24(19-23-13-9-8-10-14-23)28(22-40)39(6)30(42)25-20-27-29(21-26(25)35(36,37)38)46-34(4,5)31(43)41(27)16-11-12-18-45-7/h8-10,13-14,20-21,24,28H,11-12,15-19,22H2,1-7H3
InChIKeySCOVXLFKOBGBAP-UHFFFAOYSA-N
XLogP6.58
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate (CID 70837117) is tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate is COCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C)C3CN(C(=O)OC(C)(C)C)CCC3Cc3ccccc3)cc21.
What is the InChIKey of tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is SCOVXLFKOBGBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N3O6/c1-33(2,3)47-32(44)40-17-15-24(19-23-13-9-8-10-14-23)28(22-40)39(6)30(42)25-20-27-29(21-26(25)35(36,37)38)46-34(4,5)31(43)41(27)16-11-12-18-45-7/h8-10,13-14,20-21,24,28H,11-12,15-19,22H2,1-7H3.
What are the key properties of tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 661.76 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70837117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).