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

C19H24INO4 — CID 66726604

IUPACtert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C#Cc2ccc(I)cc2)COC(C)(C)OC1
InChIInChI=1S/C19H24INO4/c1-17(2,3)25-16(22)21-19(12-23-18(4,5)24-13-19)11-10-14-6-8-15(20)9-7-14/h6-9H,12-13H2,1-5H3,(H,21,22)
InChIKeyDKAGDKFEKACNOH-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.69
Rot. Bonds1

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

tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 66726604) has the molecular formula C19H24INO4 and a molecular weight of 457.31 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID66726604
Molecular FormulaC19H24INO4
Molecular Weight457.31 g/mol
Exact Mass457.08
IUPAC Nametert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C#Cc2ccc(I)cc2)COC(C)(C)OC1
InChIInChI=1S/C19H24INO4/c1-17(2,3)25-16(22)21-19(12-23-18(4,5)24-13-19)11-10-14-6-8-15(20)9-7-14/h6-9H,12-13H2,1-5H3,(H,21,22)
InChIKeyDKAGDKFEKACNOH-UHFFFAOYSA-N
XLogP3.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 66726604) is tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(C#Cc2ccc(I)cc2)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is DKAGDKFEKACNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24INO4/c1-17(2,3)25-16(22)21-19(12-23-18(4,5)24-13-19)11-10-14-6-8-15(20)9-7-14/h6-9H,12-13H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[2-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 457.31 g/mol, XLogP of 3.69, 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-(4-iodophenyl)ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 66726604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).