(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate

C19H27NO8 — CID 86593888

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate
SMILESCCOC(=O)c1cc([C@@H]2CCCNC2)ccc1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H21NO2.C4H6O6/c1-3-18-15(17)14-9-12(7-6-11(14)2)13-5-4-8-16-10-13;5-1(3(7)8)2(6)4(9)10/h6-7,9,13,16H,3-5,8,10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m11/s1
InChIKeyOHHXIAZWMRVODL-IMXLTCNTSA-N
MW397.42 g/mol
LogP0.52
Rot. Bonds6

About (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate

(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate (PubChem CID 86593888) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate
PubChem CID86593888
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate
SMILESCCOC(=O)c1cc([C@@H]2CCCNC2)ccc1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H21NO2.C4H6O6/c1-3-18-15(17)14-9-12(7-6-11(14)2)13-5-4-8-16-10-13;5-1(3(7)8)2(6)4(9)10/h6-7,9,13,16H,3-5,8,10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m11/s1
InChIKeyOHHXIAZWMRVODL-IMXLTCNTSA-N
XLogP0.52
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate
CID 68882793
(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
CID 18448506
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (3R)-piperidine-3-carboxylate
CID 14183616
2-(2-ethoxy-4-piperidin-3-ylphenoxy)propanamide
CID 117100260
2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate
CID 68882716
3-(3-bromo-4-methylphenyl)piperidine
CID 82381644
2-methyl-4-piperidin-3-ylphenol
CID 84663479
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
3-(3-ethyl-4-methylphenyl)pyrrolidine
CID 84662276
2-methyl-6-piperidin-3-ylquinoline-4-carboxylic acid
CID 165354987

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate (CID 86593888) is (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate is CCOC(=O)c1cc([C@@H]2CCCNC2)ccc1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate?
The InChIKey is OHHXIAZWMRVODL-IMXLTCNTSA-N. The full InChI is InChI=1S/C15H21NO2.C4H6O6/c1-3-18-15(17)14-9-12(7-6-11(14)2)13-5-4-8-16-10-13;5-1(3(7)8)2(6)4(9)10/h6-7,9,13,16H,3-5,8,10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m11/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate?
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate has a molecular weight of 397.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate is sourced from PubChem (CID 86593888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).