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

C12H19NO5 — CID 7395510

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C12H19NO5/c1-8(2)9(3)13-11(14)7-18-12(15)10-6-16-4-5-17-10/h6,8-9H,4-5,7H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyQNNTZKXRHNKWKN-SECBINFHSA-N
MW257.29 g/mol
LogP0.58
Rot. Bonds5

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

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395510) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395510
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C12H19NO5/c1-8(2)9(3)13-11(14)7-18-12(15)10-6-16-4-5-17-10/h6,8-9H,4-5,7H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyQNNTZKXRHNKWKN-SECBINFHSA-N
XLogP0.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395498
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395530
[2-(benzhydrylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353435
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395566
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 18777581
[2-[[(1R)-1,2-diphenylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8520166
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763450
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395568
[2-(3-acetamidoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825491
[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395527
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2127756
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341842

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395510) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(C)[C@@H](C)NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QNNTZKXRHNKWKN-SECBINFHSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8(2)9(3)13-11(14)7-18-12(15)10-6-16-4-5-17-10/h6,8-9H,4-5,7H2,1-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).