tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C57H82F6N8O11 — CID 123556127

About tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 123556127) has the molecular formula C57H82F6N8O11 and a molecular weight of 1169.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 123556127
• Molecular Formula: C57H82F6N8O11
• Molecular Weight: 1169.32 g/mol
• Exact Mass: 1168.60
• IUPAC Name: tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C30H43F3N4O6.C27H39F3N4O5/c1-9-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(7,8)26(36)40)25(39)37(18(2)3)19-11-10-13-35(17-19)27(41)43-28(4,5)6;1-16(2)34(17-9-8-11-32(15-17)24(37)39-25(3,4)5)22(35)18-13-20-21(14-19(18)27(28,29)30)38-26(6,7)23(36)33(20)12-10-31/h15-16,18-19H,9-14,17H2,1-8H3,(H,34,38);13-14,16-17H,8-12,15,31H2,1-7H3/t19-;17-/m11/s1
• InChIKey: PUZNNNBYGZAHCY-QNFVJCEESA-N
• XLogP: 9.40
• TPSA: 213.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.32
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 123556127) is tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCN)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is PUZNNNBYGZAHCY-QNFVJCEESA-N. The full InChI is InChI=1S/C30H43F3N4O6.C27H39F3N4O5/c1-9-24(38)34-12-14-36-22-15-20(21(30(31,32)33)16-23(22)42-29(7,8)26(36)40)25(39)37(18(2)3)19-11-10-13-35(17-19)27(41)43-28(4,5)6;1-16(2)34(17-9-8-11-32(15-17)24(37)39-25(3,4)5)22(35)18-13-20-21(14-19(18)27(28,29)30)38-26(6,7)23(36)33(20)12-10-31/h15-16,18-19H,9-14,17H2,1-8H3,(H,34,38);13-14,16-17H,8-12,15,31H2,1-7H3/t19-;17-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1169.32 g/mol, XLogP of 9.40, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123556127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).