tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate

C13H17NO4 — CID 24751815

IUPACtert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate
SMILESC#CCC1(NC(=O)OC(C)(C)C)CC(=C)OC1=O
InChIInChI=1S/C13H17NO4/c1-6-7-13(8-9(2)17-10(13)15)14-11(16)18-12(3,4)5/h1H,2,7-8H2,3-5H3,(H,14,16)
InChIKeyQENPDYGVYSELEJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate

tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate (PubChem CID 24751815) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate
PubChem CID24751815
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nametert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate
SMILESC#CCC1(NC(=O)OC(C)(C)C)CC(=C)OC1=O
InChIInChI=1S/C13H17NO4/c1-6-7-13(8-9(2)17-10(13)15)14-11(16)18-12(3,4)5/h1H,2,7-8H2,3-5H3,(H,14,16)
InChIKeyQENPDYGVYSELEJ-UHFFFAOYSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.73
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 tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate (CID 24751815) is tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate is C#CCC1(NC(=O)OC(C)(C)C)CC(=C)OC1=O.
What is the InChIKey of tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate?
The InChIKey is QENPDYGVYSELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-6-7-13(8-9(2)17-10(13)15)14-11(16)18-12(3,4)5/h1H,2,7-8H2,3-5H3,(H,14,16).
What are the key properties of tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate?
tert-butyl N-(5-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate has a molecular weight of 251.28 g/mol, XLogP of 1.73, 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-methylidene-2-oxo-3-prop-2-ynyloxolan-3-yl)carbamate is sourced from PubChem (CID 24751815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).