tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate

C31H44N2O7S — CID 10371164

About tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate (PubChem CID 10371164) has the molecular formula C31H44N2O7S and a molecular weight of 588.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
• PubChem CID: 10371164
• Molecular Formula: C31H44N2O7S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.29
• IUPAC Name: tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C31H44N2O7S/c1-31(2,3)40-30(35)33-19-17-24(18-20-33)10-8-9-21-39-27-15-13-25(14-16-27)22-28(29(34)38-4)32-41(36,37)23-26-11-6-5-7-12-26/h5-7,11-16,24,28,32H,8-10,17-23H2,1-4H3/t28-/m0/s1
• InChIKey: IMTZUWWOKYSMOF-NDEPHWFRSA-N
• XLogP: 5.09
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate (CID 10371164) is tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate is COC(=O)[C@H](Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?

The InChIKey is IMTZUWWOKYSMOF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44N2O7S/c1-31(2,3)40-30(35)33-19-17-24(18-20-33)10-8-9-21-39-27-15-13-25(14-16-27)22-28(29(34)38-4)32-41(36,37)23-26-11-6-5-7-12-26/h5-7,11-16,24,28,32H,8-10,17-23H2,1-4H3/t28-/m0/s1.

What are the key properties of tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate has a molecular weight of 588.77 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 10371164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).