(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate

C13H21NO4 — CID 90113362

IUPAC(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate
SMILESC#CC1(OC(=O)NC(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C13H21NO4/c1-7-13(8-16-12(5,6)17-9-13)18-10(15)14-11(2,3)4/h1H,8-9H2,2-6H3,(H,14,15)
InChIKeyRKMSQQONAQGDSU-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.67
Rot. Bonds1

About (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate

(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate (PubChem CID 90113362) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate
PubChem CID90113362
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate
SMILESC#CC1(OC(=O)NC(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C13H21NO4/c1-7-13(8-16-12(5,6)17-9-13)18-10(15)14-11(2,3)4/h1H,8-9H2,2-6H3,(H,14,15)
InChIKeyRKMSQQONAQGDSU-UHFFFAOYSA-N
XLogP1.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate?
The IUPAC name of (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate (CID 90113362) is (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate.
What is the SMILES notation for (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate?
The canonical SMILES for (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate is C#CC1(OC(=O)NC(C)(C)C)COC(C)(C)OC1.
What is the InChIKey of (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate?
The InChIKey is RKMSQQONAQGDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7-13(8-16-12(5,6)17-9-13)18-10(15)14-11(2,3)4/h1H,8-9H2,2-6H3,(H,14,15).
What are the key properties of (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate?
(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate has a molecular weight of 255.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl) N-tert-butylcarbamate is sourced from PubChem (CID 90113362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).