[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H21NO7 — CID 9341404

IUPAC[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC[C@@H](C)[C@H](NC(=O)COC(=O)C1=COCCO1)C(=O)OC
InChIInChI=1S/C14H21NO7/c1-4-9(2)12(14(18)19-3)15-11(16)8-22-13(17)10-7-20-5-6-21-10/h7,9,12H,4-6,8H2,1-3H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyGKPXEIREKAKKTM-SKDRFNHKSA-N
MW315.32 g/mol
LogP0.12
Rot. Bonds7

About [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 9341404) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID9341404
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC[C@@H](C)[C@H](NC(=O)COC(=O)C1=COCCO1)C(=O)OC
InChIInChI=1S/C14H21NO7/c1-4-9(2)12(14(18)19-3)15-11(16)8-22-13(17)10-7-20-5-6-21-10/h7,9,12H,4-6,8H2,1-3H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyGKPXEIREKAKKTM-SKDRFNHKSA-N
XLogP0.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 9341404) is [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC[C@@H](C)[C@H](NC(=O)COC(=O)C1=COCCO1)C(=O)OC.
What is the InChIKey of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is GKPXEIREKAKKTM-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H21NO7/c1-4-9(2)12(14(18)19-3)15-11(16)8-22-13(17)10-7-20-5-6-21-10/h7,9,12H,4-6,8H2,1-3H3,(H,15,16)/t9-,12+/m1/s1.
What are the key properties of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 9341404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).