tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C20H22ClFN2O4 — CID 59377105

IUPACtert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILES[C-]#[N+]c1cc(F)c(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1Cl
InChIInChI=1S/C20H22ClFN2O4/c1-18(2,3)28-17(25)24-20(11-26-19(4,5)27-12-20)8-7-13-9-14(21)16(23-6)10-15(13)22/h9-10H,11-12H2,1-5H3,(H,24,25)
InChIKeyUAJWSDUTEXLNGY-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.43
Rot. Bonds1

About tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 59377105) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID59377105
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Nametert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILES[C-]#[N+]c1cc(F)c(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1Cl
InChIInChI=1S/C20H22ClFN2O4/c1-18(2,3)28-17(25)24-20(11-26-19(4,5)27-12-20)8-7-13-9-14(21)16(23-6)10-15(13)22/h9-10H,11-12H2,1-5H3,(H,24,25)
InChIKeyUAJWSDUTEXLNGY-UHFFFAOYSA-N
XLogP4.43
TPSA61.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 59377105) is tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is [C-]#[N+]c1cc(F)c(C#CC2(NC(=O)OC(C)(C)C)COC(C)(C)OC2)cc1Cl.
What is the InChIKey of tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is UAJWSDUTEXLNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4/c1-18(2,3)28-17(25)24-20(11-26-19(4,5)27-12-20)8-7-13-9-14(21)16(23-6)10-15(13)22/h9-10H,11-12H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 408.86 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(5-chloro-2-fluoro-4-isocyanophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 59377105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).