methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate

C14H19NO7 — CID 54680709

IUPACmethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(O)=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C14H19NO7/c1-14(2)21-11(17)9(12(18)22-14)10(16)8-4-6-15(7-5-8)13(19)20-3/h8,16H,4-7H2,1-3H3
InChIKeyXIVUJVZQUHOLOM-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.11
Rot. Bonds1

About methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate

methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 54680709) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID54680709
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Namemethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(O)=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C14H19NO7/c1-14(2)21-11(17)9(12(18)22-14)10(16)8-4-6-15(7-5-8)13(19)20-3/h8,16H,4-7H2,1-3H3
InChIKeyXIVUJVZQUHOLOM-UHFFFAOYSA-N
XLogP1.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate (CID 54680709) is methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC(C(O)=C2C(=O)OC(C)(C)OC2=O)CC1.
What is the InChIKey of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is XIVUJVZQUHOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7/c1-14(2)21-11(17)9(12(18)22-14)10(16)8-4-6-15(7-5-8)13(19)20-3/h8,16H,4-7H2,1-3H3.
What are the key properties of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate?
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54680709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).