tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C32H45NO8 — CID 68633732

About tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68633732) has the molecular formula C32H45NO8 and a molecular weight of 571.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 68633732
• Molecular Formula: C32H45NO8
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.31
• IUPAC Name: tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](C)O[C@@H]1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
• InChI: InChI=1S/C32H45NO8/c1-7-38-30(34)23(2)40-29-21-33(31(35)41-32(3,4)5)18-17-27(29)24-13-15-26(16-14-24)39-20-10-19-37-22-25-11-8-9-12-28(25)36-6/h8-9,11-16,23,27,29H,7,10,17-22H2,1-6H3/t23-,27?,29-/m1/s1
• InChIKey: GIDWPAONEIIKBD-FQWKBDLBSA-N
• XLogP: 5.74
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68633732) is tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is CCOC(=O)[C@@H](C)O[C@@H]1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1.

What is the InChIKey of tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is GIDWPAONEIIKBD-FQWKBDLBSA-N. The full InChI is InChI=1S/C32H45NO8/c1-7-38-30(34)23(2)40-29-21-33(31(35)41-32(3,4)5)18-17-27(29)24-13-15-26(16-14-24)39-20-10-19-37-22-25-11-8-9-12-28(25)36-6/h8-9,11-16,23,27,29H,7,10,17-22H2,1-6H3/t23-,27?,29-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 571.71 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68633732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).