methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate

C12H19NO5 — CID 43404397

IUPACmethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1=COCCO1
InChIInChI=1S/C12H19NO5/c1-8(2)6-9(12(15)16-3)13-11(14)10-7-17-4-5-18-10/h7-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyNHAXTKVRDSMDCU-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.58
Rot. Bonds5

About methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate

methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate (PubChem CID 43404397) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate
PubChem CID43404397
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1=COCCO1
InChIInChI=1S/C12H19NO5/c1-8(2)6-9(12(15)16-3)13-11(14)10-7-17-4-5-18-10/h7-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyNHAXTKVRDSMDCU-UHFFFAOYSA-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

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Related Compounds

2-Oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 88894718
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341376
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341380
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341404
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341408
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341413
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341417
(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid
CID 28788931
(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid
CID 28788933
(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid
CID 28789345
(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid
CID 28789347
(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid
CID 28790136

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate (CID 43404397) is methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1=COCCO1.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate?
The InChIKey is NHAXTKVRDSMDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8(2)6-9(12(15)16-3)13-11(14)10-7-17-4-5-18-10/h7-9H,4-6H2,1-3H3,(H,13,14).
What are the key properties of methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate?
methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate 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 methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoate is sourced from PubChem (CID 43404397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).