tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate

C31H37F3N2O7 — CID 135001668

About tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate

tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate (PubChem CID 135001668) has the molecular formula C31H37F3N2O7 and a molecular weight of 606.64 g/mol. Its IUPAC name is tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate
• PubChem CID: 135001668
• Molecular Formula: C31H37F3N2O7
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.26
• IUPAC Name: tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate
• SMILES: CO[C@](C(=O)OC1(C2CCCCN2C(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H37F3N2O7/c1-28(2,3)43-27(39)36-18-12-11-17-24(36)29(20-35(21-29)26(38)41-19-22-13-7-5-8-14-22)42-25(37)30(40-4,31(32,33)34)23-15-9-6-10-16-23/h5-10,13-16,24H,11-12,17-21H2,1-4H3/t24?,30-/m0/s1
• InChIKey: ORSIQTYSYXKKMA-FZNWDQQTSA-N
• XLogP: 5.81
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate (CID 135001668) is tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate is CO[C@](C(=O)OC1(C2CCCCN2C(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate?

The InChIKey is ORSIQTYSYXKKMA-FZNWDQQTSA-N. The full InChI is InChI=1S/C31H37F3N2O7/c1-28(2,3)43-27(39)36-18-12-11-17-24(36)29(20-35(21-29)26(38)41-19-22-13-7-5-8-14-22)42-25(37)30(40-4,31(32,33)34)23-15-9-6-10-16-23/h5-10,13-16,24H,11-12,17-21H2,1-4H3/t24?,30-/m0/s1.

What are the key properties of tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate?

tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate has a molecular weight of 606.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-phenylmethoxycarbonyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyazetidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135001668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).