tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate

C43H63N3O11Si — CID 58005662

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 58005662) has the molecular formula C43H63N3O11Si and a molecular weight of 826.07 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate
• PubChem CID: 58005662
• Molecular Formula: C43H63N3O11Si
• Molecular Weight: 826.07 g/mol
• Exact Mass: 825.42
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cc(OCOCC[Si](C)(C)C)cc(OC(=O)OCC(C)C)c3)C3CC3)cc21
• InChI: InChI=1S/C43H63N3O11Si/c1-29(2)26-54-42(50)56-34-22-30(21-33(24-34)55-28-52-19-20-58(7,8)9)35-15-17-44(41(49)57-43(3,4)5)25-36(35)40(48)46(31-11-12-31)32-13-14-38-37(23-32)45(16-10-18-51-6)39(47)27-53-38/h13-14,21-24,29,31,35-36H,10-12,15-20,25-28H2,1-9H3/t35-,36+/m1/s1
• InChIKey: WAYXOTVPVQWTPO-XDSPJLLDSA-N
• XLogP: 7.85
• TPSA: 142.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.07
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate (CID 58005662) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cc(OCOCC[Si](C)(C)C)cc(OC(=O)OCC(C)C)c3)C3CC3)cc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?

The InChIKey is WAYXOTVPVQWTPO-XDSPJLLDSA-N. The full InChI is InChI=1S/C43H63N3O11Si/c1-29(2)26-54-42(50)56-34-22-30(21-33(24-34)55-28-52-19-20-58(7,8)9)35-15-17-44(41(49)57-43(3,4)5)25-36(35)40(48)46(31-11-12-31)32-13-14-38-37(23-32)45(16-10-18-51-6)39(47)27-53-38/h13-14,21-24,29,31,35-36H,10-12,15-20,25-28H2,1-9H3/t35-,36+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 826.07 g/mol, XLogP of 7.85, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(2-methylpropoxycarbonyloxy)-5-(2-trimethylsilylethoxymethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).