tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate

C13H25NO4 — CID 175531789

IUPACtert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate
SMILESCCC1(NC(=O)OC(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C13H25NO4/c1-7-13(8-16-12(5,6)17-9-13)14-10(15)18-11(2,3)4/h7-9H2,1-6H3,(H,14,15)
InChIKeyACMTWTYMNBKMLO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate

tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate (PubChem CID 175531789) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate
PubChem CID175531789
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate
SMILESCCC1(NC(=O)OC(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C13H25NO4/c1-7-13(8-16-12(5,6)17-9-13)14-10(15)18-11(2,3)4/h7-9H2,1-6H3,(H,14,15)
InChIKeyACMTWTYMNBKMLO-UHFFFAOYSA-N
XLogP2.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate?
The IUPAC name of tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate (CID 175531789) is tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate is CCC1(NC(=O)OC(C)(C)C)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate?
The InChIKey is ACMTWTYMNBKMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-13(8-16-12(5,6)17-9-13)14-10(15)18-11(2,3)4/h7-9H2,1-6H3,(H,14,15).
What are the key properties of tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate?
tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate is sourced from PubChem (CID 175531789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).