(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate

C23H39NO8 — CID 157052717

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCN1CCOCC1.Cc1oc(=O)oc1COC(=O)CC(C)(C)C
InChIInChI=1S/C12H23NO3.C11H16O5/c1-12(2,3)10-11(14)16-9-6-13-4-7-15-8-5-13;1-7-8(16-10(13)15-7)6-14-9(12)5-11(2,3)4/h4-10H2,1-3H3;5-6H2,1-4H3
InChIKeyAAJZEIXZQQUTPD-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.32
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate (PubChem CID 157052717) has the molecular formula C23H39NO8 and a molecular weight of 457.56 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate
PubChem CID157052717
Molecular FormulaC23H39NO8
Molecular Weight457.56 g/mol
Exact Mass457.27
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCN1CCOCC1.Cc1oc(=O)oc1COC(=O)CC(C)(C)C
InChIInChI=1S/C12H23NO3.C11H16O5/c1-12(2,3)10-11(14)16-9-6-13-4-7-15-8-5-13;1-7-8(16-10(13)15-7)6-14-9(12)5-11(2,3)4/h4-10H2,1-3H3;5-6H2,1-4H3
InChIKeyAAJZEIXZQQUTPD-UHFFFAOYSA-N
XLogP3.32
TPSA108.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl 2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoylamino]acetate
CID 129126839
2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate
CID 142436702
2-morpholin-4-ylethyl 3,3,3-trifluoropropanoate
CID 166930136
2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
CID 102070429
4-O-[2-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122436485
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
2-morpholin-4-ylethyl 2-bromoacetate
CID 118035535
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate
CID 162508735
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate (CID 157052717) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCCN1CCOCC1.Cc1oc(=O)oc1COC(=O)CC(C)(C)C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate?
The InChIKey is AAJZEIXZQQUTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.C11H16O5/c1-12(2,3)10-11(14)16-9-6-13-4-7-15-8-5-13;1-7-8(16-10(13)15-7)6-14-9(12)5-11(2,3)4/h4-10H2,1-3H3;5-6H2,1-4H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate has a molecular weight of 457.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,3-dimethylbutanoate;2-morpholin-4-ylethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 157052717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).