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

C31H43F3N4O6 — CID 91205891

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

tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 91205891) has the molecular formula C31H43F3N4O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 91205891
• Molecular Formula: C31H43F3N4O6
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.31
• IUPAC Name: tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(CC3CC3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C31H43F3N4O6/c1-7-25(39)35-12-14-37-23-15-21(22(31(32,33)34)16-24(23)43-30(5,6)27(37)41)26(40)38(17-19-10-11-19)20-9-8-13-36(18-20)28(42)44-29(2,3)4/h15-16,19-20H,7-14,17-18H2,1-6H3,(H,35,39)/t20-/m1/s1
• InChIKey: LKOAKPCBTXNNFR-HXUWFJFHSA-N
• XLogP: 4.99
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 91205891) is tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(CC3CC3)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.

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

The InChIKey is LKOAKPCBTXNNFR-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H43F3N4O6/c1-7-25(39)35-12-14-37-23-15-21(22(31(32,33)34)16-24(23)43-30(5,6)27(37)41)26(40)38(17-19-10-11-19)20-9-8-13-36(18-20)28(42)44-29(2,3)4/h15-16,19-20H,7-14,17-18H2,1-6H3,(H,35,39)/t20-/m1/s1.

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

tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 624.70 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91205891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).