tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate

C31H33F3N4O7 — CID 87907553

About tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate (PubChem CID 87907553) has the molecular formula C31H33F3N4O7 and a molecular weight of 630.62 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate
• PubChem CID: 87907553
• Molecular Formula: C31H33F3N4O7
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.23
• IUPAC Name: tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1
• InChI: InChI=1S/C31H33F3N4O7/c1-18-15-20(22-7-5-6-8-24(22)35-18)17-43-21-11-9-19(10-12-21)26(39)36-25-13-14-38(29(42)44-30(2,3)4)16-23(25)27(40)37-45-28(41)31(32,33)34/h5-12,15,23,25H,13-14,16-17H2,1-4H3,(H,36,39)(H,37,40)/t23-,25-/m0/s1
• InChIKey: GOZVBDIPDIHODA-ZCYQVOJMSA-N
• XLogP: 4.61
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate (CID 87907553) is tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate is Cc1cc(COc2ccc(C(=O)N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1.

What is the InChIKey of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate?

The InChIKey is GOZVBDIPDIHODA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C31H33F3N4O7/c1-18-15-20(22-7-5-6-8-24(22)35-18)17-43-21-11-9-19(10-12-21)26(39)36-25-13-14-38(29(42)44-30(2,3)4)16-23(25)27(40)37-45-28(41)31(32,33)34/h5-12,15,23,25H,13-14,16-17H2,1-4H3,(H,36,39)(H,37,40)/t23-,25-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate?

tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate has a molecular weight of 630.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 87907553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).