tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C26H42N2O5 — CID 142738229

IUPACtert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCCCCCCCCCCc1cc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)on1
InChIInChI=1S/C26H42N2O5/c1-7-8-9-10-11-12-13-14-15-21-18-22(33-28-21)16-17-26(19-30-25(5,6)31-20-26)27-23(29)32-24(2,3)4/h18H,7-15,19-20H2,1-6H3,(H,27,29)
InChIKeyOOQSUWCWQGUPHV-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.76
Rot. Bonds10

About tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 142738229) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID142738229
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Nametert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCCCCCCCCCCc1cc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)on1
InChIInChI=1S/C26H42N2O5/c1-7-8-9-10-11-12-13-14-15-21-18-22(33-28-21)16-17-26(19-30-25(5,6)31-20-26)27-23(29)32-24(2,3)4/h18H,7-15,19-20H2,1-6H3,(H,27,29)
InChIKeyOOQSUWCWQGUPHV-UHFFFAOYSA-N
XLogP5.76
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 142738229) is tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CCCCCCCCCCc1cc(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)on1.
What is the InChIKey of tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is OOQSUWCWQGUPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-7-8-9-10-11-12-13-14-15-21-18-22(33-28-21)16-17-26(19-30-25(5,6)31-20-26)27-23(29)32-24(2,3)4/h18H,7-15,19-20H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 462.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 142738229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).