(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid

C25H27NO10 — CID 68588248

IUPAC(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C7H13NO2/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;1-5-2-3-6(4-8-5)7(9)10/h1-10,13-14H,(H,19,20)(H,21,22);5-6,8H,2-4H2,1H3,(H,9,10)/t13-,14-;/m0./s1
InChIKeyCEOMTOMFIFREFY-IODNYQNNSA-N
MW501.49 g/mol
LogP2.07
Rot. Bonds8

About (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid

(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid (PubChem CID 68588248) has the molecular formula C25H27NO10 and a molecular weight of 501.49 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid
PubChem CID68588248
Molecular FormulaC25H27NO10
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C7H13NO2/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;1-5-2-3-6(4-8-5)7(9)10/h1-10,13-14H,(H,19,20)(H,21,22);5-6,8H,2-4H2,1H3,(H,9,10)/t13-,14-;/m0./s1
InChIKeyCEOMTOMFIFREFY-IODNYQNNSA-N
XLogP2.07
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid (CID 68588248) is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1.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;6-methylpiperidine-3-carboxylic acid?
The InChIKey is CEOMTOMFIFREFY-IODNYQNNSA-N. The full InChI is InChI=1S/C18H14O8.C7H13NO2/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;1-5-2-3-6(4-8-5)7(9)10/h1-10,13-14H,(H,19,20)(H,21,22);5-6,8H,2-4H2,1H3,(H,9,10)/t13-,14-;/m0./s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid?
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid has a molecular weight of 501.49 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 68588248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).