[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H21NO6 — CID 2580378

IUPAC[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
InChIInChI=1S/C17H21NO6/c1-11-8-18(9-12(2)24-11)16(19)10-23-17(20)13-3-4-14-15(7-13)22-6-5-21-14/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+
InChIKeyYHBPIVPZUUJTTR-TXEJJXNPSA-N
MW335.36 g/mol
LogP1.25
Rot. Bonds3

About [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2580378) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2580378
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
InChIInChI=1S/C17H21NO6/c1-11-8-18(9-12(2)24-11)16(19)10-23-17(20)13-3-4-14-15(7-13)22-6-5-21-14/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+
InChIKeyYHBPIVPZUUJTTR-TXEJJXNPSA-N
XLogP1.25
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623885
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346476
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
CID 23854351
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580080
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2377946
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518383
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523608
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 55305037
2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590353
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7211081

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2580378) is [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H]1CN(C(=O)COC(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is YHBPIVPZUUJTTR-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11-8-18(9-12(2)24-11)16(19)10-23-17(20)13-3-4-14-15(7-13)22-6-5-21-14/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2580378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).