cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone

C28H46N2O2 — CID 139317400

IUPACcyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCCCCCC1)N1CCC[C@H]1c1cc(C2CCCCCCCCC2)on1
InChIInChI=1S/C28H46N2O2/c31-28(24-18-13-9-5-2-6-10-14-19-24)30-21-15-20-26(30)25-22-27(32-29-25)23-16-11-7-3-1-4-8-12-17-23/h22-24,26H,1-21H2/t26-/m0/s1
InChIKeyXHIRZOZASHVFNV-SANMLTNESA-N
MW442.69 g/mol
LogP8.09
Rot. Bonds3

About cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone

cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 139317400) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID139317400
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Namecyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCCCCCC1)N1CCC[C@H]1c1cc(C2CCCCCCCCC2)on1
InChIInChI=1S/C28H46N2O2/c31-28(24-18-13-9-5-2-6-10-14-19-24)30-21-15-20-26(30)25-22-27(32-29-25)23-16-11-7-3-1-4-8-12-17-23/h22-24,26H,1-21H2/t26-/m0/s1
InChIKeyXHIRZOZASHVFNV-SANMLTNESA-N
XLogP8.09
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone (CID 139317400) is cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone is O=C(C1CCCCCCCCC1)N1CCC[C@H]1c1cc(C2CCCCCCCCC2)on1.
What is the InChIKey of cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XHIRZOZASHVFNV-SANMLTNESA-N. The full InChI is InChI=1S/C28H46N2O2/c31-28(24-18-13-9-5-2-6-10-14-19-24)30-21-15-20-26(30)25-22-27(32-29-25)23-16-11-7-3-1-4-8-12-17-23/h22-24,26H,1-21H2/t26-/m0/s1.
What are the key properties of cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone?
cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 442.69 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclodecyl-[(2S)-2-(5-cyclodecyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 139317400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).