(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate

C26H29NO10 — CID 70026206

IUPAC(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCNC[C@H]1C.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C8H15NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-6-5-9-4-3-8(6)11-7(2)10/h1-10,13-14H,(H,19,20)(H,21,22);6,8-9H,3-5H2,1-2H3/t13-,14-;6-,8-/m01/s1
InChIKeyJYCKHSXTYSMQBO-UTZXOBGFSA-N
MW515.52 g/mol
LogP2.15
Rot. Bonds8

About (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate

(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate (PubChem CID 70026206) has the molecular formula C26H29NO10 and a molecular weight of 515.52 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate
PubChem CID70026206
Molecular FormulaC26H29NO10
Molecular Weight515.52 g/mol
Exact Mass515.18
IUPAC Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCNC[C@H]1C.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C8H15NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-6-5-9-4-3-8(6)11-7(2)10/h1-10,13-14H,(H,19,20)(H,21,22);6,8-9H,3-5H2,1-2H3/t13-,14-;6-,8-/m01/s1
InChIKeyJYCKHSXTYSMQBO-UTZXOBGFSA-N
XLogP2.15
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate (CID 70026206) is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate is CC(=O)O[C@@H]1CCNC[C@H]1C.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate?
The InChIKey is JYCKHSXTYSMQBO-UTZXOBGFSA-N. The full InChI is InChI=1S/C18H14O8.C8H15NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-6-5-9-4-3-8(6)11-7(2)10/h1-10,13-14H,(H,19,20)(H,21,22);6,8-9H,3-5H2,1-2H3/t13-,14-;6-,8-/m01/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate?
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate has a molecular weight of 515.52 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 70026206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).