(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate

C12H17NO6 — CID 166063146

IUPAC(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate
SMILESC=CC(=O)N(C)C(=O)OCC1(CC)COC(=O)OC1
InChIInChI=1S/C12H17NO6/c1-4-9(14)13(3)10(15)17-6-12(5-2)7-18-11(16)19-8-12/h4H,1,5-8H2,2-3H3
InChIKeyKQJWMNAMDYSBGK-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.33
Rot. Bonds4

About (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate

(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate (PubChem CID 166063146) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate.

Molecular Properties

Compound Name(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate
PubChem CID166063146
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate
SMILESC=CC(=O)N(C)C(=O)OCC1(CC)COC(=O)OC1
InChIInChI=1S/C12H17NO6/c1-4-9(14)13(3)10(15)17-6-12(5-2)7-18-11(16)19-8-12/h4H,1,5-8H2,2-3H3
InChIKeyKQJWMNAMDYSBGK-UHFFFAOYSA-N
XLogP1.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate?
The IUPAC name of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate (CID 166063146) is (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate.
What is the SMILES notation for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate?
The canonical SMILES for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate is C=CC(=O)N(C)C(=O)OCC1(CC)COC(=O)OC1.
What is the InChIKey of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate?
The InChIKey is KQJWMNAMDYSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-4-9(14)13(3)10(15)17-6-12(5-2)7-18-11(16)19-8-12/h4H,1,5-8H2,2-3H3.
What are the key properties of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate?
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate has a molecular weight of 271.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl N-methyl-N-prop-2-enoylcarbamate is sourced from PubChem (CID 166063146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).