(2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine

C24H28N2O8 — CID 67572688

IUPAC(2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine
SMILESNCC1CCCNC1.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C6H14N2/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;7-4-6-2-1-3-8-5-6/h1-10,13-14H,(H,19,20)(H,21,22);6,8H,1-5,7H2/t13-,14?;/m0./s1
InChIKeyRTROLGOSSUGIAD-GPFYXIAXSA-N
MW472.49 g/mol
LogP1.55
Rot. Bonds8

About (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine

(2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine (PubChem CID 67572688) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine.

Molecular Properties

Compound Name(2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine
PubChem CID67572688
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name(2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine
SMILESNCC1CCCNC1.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C6H14N2/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;7-4-6-2-1-3-8-5-6/h1-10,13-14H,(H,19,20)(H,21,22);6,8H,1-5,7H2/t13-,14?;/m0./s1
InChIKeyRTROLGOSSUGIAD-GPFYXIAXSA-N
XLogP1.55
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
The IUPAC name of (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine (CID 67572688) is (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine.
What is the SMILES notation for (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
The canonical SMILES for (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine is NCC1CCCNC1.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
The InChIKey is RTROLGOSSUGIAD-GPFYXIAXSA-N. The full InChI is InChI=1S/C18H14O8.C6H14N2/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;7-4-6-2-1-3-8-5-6/h1-10,13-14H,(H,19,20)(H,21,22);6,8H,1-5,7H2/t13-,14?;/m0./s1.
What are the key properties of (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
(2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine has a molecular weight of 472.49 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine is sourced from PubChem (CID 67572688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).