[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H16N2O5 — CID 7395610

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2=COCCO2)CCCC1
InChIInChI=1S/C13H16N2O5/c14-9-13(3-1-2-4-13)15-11(16)8-20-12(17)10-7-18-5-6-19-10/h7H,1-6,8H2,(H,15,16)
InChIKeyFSMFGSGTPHEGTN-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.37
Rot. Bonds4

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395610) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395610
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2=COCCO2)CCCC1
InChIInChI=1S/C13H16N2O5/c14-9-13(3-1-2-4-13)15-11(16)8-20-12(17)10-7-18-5-6-19-10/h7H,1-6,8H2,(H,15,16)
InChIKeyFSMFGSGTPHEGTN-UHFFFAOYSA-N
XLogP0.37
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395610) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is N#CC1(NC(=O)COC(=O)C2=COCCO2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is FSMFGSGTPHEGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-9-13(3-1-2-4-13)15-11(16)8-20-12(17)10-7-18-5-6-19-10/h7H,1-6,8H2,(H,15,16).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).