(1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate

C12H19NO5 — CID 57135983

IUPAC(1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate
SMILESNC(=O)C1(OC(=O)C2COCOC2)CCCCC1
InChIInChI=1S/C12H19NO5/c13-11(15)12(4-2-1-3-5-12)18-10(14)9-6-16-8-17-7-9/h9H,1-8H2,(H2,13,15)
InChIKeySPBNWIGYRXPKPC-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.34
Rot. Bonds3

About (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate

(1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate (PubChem CID 57135983) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate
PubChem CID57135983
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate
SMILESNC(=O)C1(OC(=O)C2COCOC2)CCCCC1
InChIInChI=1S/C12H19NO5/c13-11(15)12(4-2-1-3-5-12)18-10(14)9-6-16-8-17-7-9/h9H,1-8H2,(H2,13,15)
InChIKeySPBNWIGYRXPKPC-UHFFFAOYSA-N
XLogP0.34
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate?
The IUPAC name of (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate (CID 57135983) is (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate?
The canonical SMILES for (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate is NC(=O)C1(OC(=O)C2COCOC2)CCCCC1.
What is the InChIKey of (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate?
The InChIKey is SPBNWIGYRXPKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c13-11(15)12(4-2-1-3-5-12)18-10(14)9-6-16-8-17-7-9/h9H,1-8H2,(H2,13,15).
What are the key properties of (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate?
(1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57135983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).