tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate

C28H44N2O8S — CID 163370325

About tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 163370325) has the molecular formula C28H44N2O8S and a molecular weight of 568.73 g/mol. Its IUPAC name is tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 163370325
• Molecular Formula: C28H44N2O8S
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.28
• IUPAC Name: tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Oc1cccc(C2CCC(OCC3C(NS(C)(=O)=O)CCCN3C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C28H44N2O8S/c1-27(2,3)37-25(31)30-15-9-12-23(29-39(7,33)34)24(30)18-35-21-14-13-20(16-21)19-10-8-11-22(17-19)36-26(32)38-28(4,5)6/h8,10-11,17,20-21,23-24,29H,9,12-16,18H2,1-7H3
• InChIKey: KLLXGFUSBGEITL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate (CID 163370325) is tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)Oc1cccc(C2CCC(OCC3C(NS(C)(=O)=O)CCCN3C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is KLLXGFUSBGEITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O8S/c1-27(2,3)37-25(31)30-15-9-12-23(29-39(7,33)34)24(30)18-35-21-14-13-20(16-21)19-10-8-11-22(17-19)36-26(32)38-28(4,5)6/h8,10-11,17,20-21,23-24,29H,9,12-16,18H2,1-7H3.

What are the key properties of tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 568.73 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(methanesulfonamido)-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]cyclopentyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163370325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).