(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate

C20H29NO9 — CID 68882793

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate
SMILESCCOC(=O)COc1cc(C2CCCNC2)ccc1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C16H23NO3.C4H6O6/c1-3-19-16(18)11-20-15-9-13(7-6-12(15)2)14-5-4-8-17-10-14;5-1(3(7)8)2(6)4(9)10/h6-7,9,14,17H,3-5,8,10-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyMFXGFAKOYNGKFV-WUUYCOTASA-N
MW427.45 g/mol
LogP0.28
Rot. Bonds8

About (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate

(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate (PubChem CID 68882793) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate
PubChem CID68882793
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate
SMILESCCOC(=O)COc1cc(C2CCCNC2)ccc1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C16H23NO3.C4H6O6/c1-3-19-16(18)11-20-15-9-13(7-6-12(15)2)14-5-4-8-17-10-14;5-1(3(7)8)2(6)4(9)10/h6-7,9,14,17H,3-5,8,10-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyMFXGFAKOYNGKFV-WUUYCOTASA-N
XLogP0.28
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate (CID 68882793) is (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate is CCOC(=O)COc1cc(C2CCCNC2)ccc1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate?
The InChIKey is MFXGFAKOYNGKFV-WUUYCOTASA-N. The full InChI is InChI=1S/C16H23NO3.C4H6O6/c1-3-19-16(18)11-20-15-9-13(7-6-12(15)2)14-5-4-8-17-10-14;5-1(3(7)8)2(6)4(9)10/h6-7,9,14,17H,3-5,8,10-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate?
(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate has a molecular weight of 427.45 g/mol, XLogP of 0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate is sourced from PubChem (CID 68882793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).