1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate

C20H34N2O4S2 — CID 163787140

IUPAC1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate
SMILESO=C(CCCC1C[C@]12CCSS2)OC(CN1CCOCC1)CN1CCOCC1
InChIInChI=1S/C20H34N2O4S2/c23-19(3-1-2-17-14-20(17)4-13-27-28-20)26-18(15-21-5-9-24-10-6-21)16-22-7-11-25-12-8-22/h17-18H,1-16H2/t17?,20-/m1/s1
InChIKeyMTNANFWXGHIELG-UUSAFJCLSA-N
MW430.64 g/mol
LogP2.28
Rot. Bonds9

About 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate

1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate (PubChem CID 163787140) has the molecular formula C20H34N2O4S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate.

Molecular Properties

Compound Name1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate
PubChem CID163787140
Molecular FormulaC20H34N2O4S2
Molecular Weight430.64 g/mol
Exact Mass430.20
IUPAC Name1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate
SMILESO=C(CCCC1C[C@]12CCSS2)OC(CN1CCOCC1)CN1CCOCC1
InChIInChI=1S/C20H34N2O4S2/c23-19(3-1-2-17-14-20(17)4-13-27-28-20)26-18(15-21-5-9-24-10-6-21)16-22-7-11-25-12-8-22/h17-18H,1-16H2/t17?,20-/m1/s1
InChIKeyMTNANFWXGHIELG-UUSAFJCLSA-N
XLogP2.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate with MolForge

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Related Compounds

(1-morpholin-4-yl-3-piperidin-1-ylpropan-2-yl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 164978085
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) butanoate
CID 58855461
[(2S)-2-hydroxy-3-morpholin-4-ylpropyl] 2-(1-adamantyl)acetate
CID 7336055
1-morpholin-4-ylhexan-2-yl acetate
CID 22706849
[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate
CID 58855462
(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
CID 170771340
(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
CID 170771315
[2-(2-iodopropanoyloxy)-3-morpholin-4-ylpropyl] 2-iodopropanoate
CID 162509021
propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 134386567

Frequently Asked Questions

What is the IUPAC name of 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate?
The IUPAC name of 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate (CID 163787140) is 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate.
What is the SMILES notation for 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate?
The canonical SMILES for 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate is O=C(CCCC1C[C@]12CCSS2)OC(CN1CCOCC1)CN1CCOCC1.
What is the InChIKey of 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate?
The InChIKey is MTNANFWXGHIELG-UUSAFJCLSA-N. The full InChI is InChI=1S/C20H34N2O4S2/c23-19(3-1-2-17-14-20(17)4-13-27-28-20)26-18(15-21-5-9-24-10-6-21)16-22-7-11-25-12-8-22/h17-18H,1-16H2/t17?,20-/m1/s1.
What are the key properties of 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate?
1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate has a molecular weight of 430.64 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimorpholin-4-ylpropan-2-yl 4-[(3S)-4,5-dithiaspiro[2.4]heptan-2-yl]butanoate is sourced from PubChem (CID 163787140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).