tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C33H43F3N4O6 — CID 86656374

About tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 86656374) has the molecular formula C33H43F3N4O6 and a molecular weight of 648.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 86656374
• Molecular Formula: C33H43F3N4O6
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.31
• IUPAC Name: tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CC#CNCCN1C(=O)C(C)(COC#CC)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/C33H43F3N4O6/c1-9-13-37-14-16-39-26-18-24(25(33(34,35)36)19-27(26)45-32(8,29(39)42)21-44-17-10-2)28(41)40(22(3)4)23-12-11-15-38(20-23)30(43)46-31(5,6)7/h18-19,22-23,37H,11-12,14-16,20-21H2,1-8H3/t23-,32?/m1/s1
• InChIKey: MBRCDSJIUOLFRA-IYOGPWPASA-N
• XLogP: 5.01
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 86656374) is tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC#CNCCN1C(=O)C(C)(COC#CC)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-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is MBRCDSJIUOLFRA-IYOGPWPASA-N. The full InChI is InChI=1S/C33H43F3N4O6/c1-9-13-37-14-16-39-26-18-24(25(33(34,35)36)19-27(26)45-32(8,29(39)42)21-44-17-10-2)28(41)40(22(3)4)23-12-11-15-38(20-23)30(43)46-31(5,6)7/h18-19,22-23,37H,11-12,14-16,20-21H2,1-8H3/t23-,32?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 648.72 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86656374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).