2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate

C20H29NO9 — CID 68882716

IUPAC2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate
SMILESCOC(=O)C(C)(C)Oc1cccc(C2CCCNC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H23NO3.C4H6O6/c1-16(2,15(18)19-3)20-14-8-4-6-12(10-14)13-7-5-9-17-11-13;5-1(3(7)8)2(6)4(9)10/h4,6,8,10,13,17H,5,7,9,11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPSQJGUDBAVGUSF-UHFFFAOYSA-N
MW427.45 g/mol
LogP0.36
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate

2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate (PubChem CID 68882716) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate
PubChem CID68882716
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate
SMILESCOC(=O)C(C)(C)Oc1cccc(C2CCCNC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H23NO3.C4H6O6/c1-16(2,15(18)19-3)20-14-8-4-6-12(10-14)13-7-5-9-17-11-13;5-1(3(7)8)2(6)4(9)10/h4,6,8,10,13,17H,5,7,9,11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPSQJGUDBAVGUSF-UHFFFAOYSA-N
XLogP0.36
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

prop-2-enyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate
CID 69012076
(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
CID 18448506
2-(3-piperidin-3-ylphenoxy)acetic acid
CID 115040761
(3-piperidin-3-ylphenoxy)phosphane
CID 144633040
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
3-piperidin-3-yl-N-propan-2-ylbenzamide;hydrochloride
CID 172654397
(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate
CID 86593888
methyl 2-(3-piperidin-3-ylphenyl)butanoate
CID 116988779
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]piperidine
CID 117116444
1-phenyl-3-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124564227
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate
CID 68882793

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate (CID 68882716) is 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate is COC(=O)C(C)(C)Oc1cccc(C2CCCNC2)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate?
The InChIKey is PSQJGUDBAVGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C4H6O6/c1-16(2,15(18)19-3)20-14-8-4-6-12(10-14)13-7-5-9-17-11-13;5-1(3(7)8)2(6)4(9)10/h4,6,8,10,13,17H,5,7,9,11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate?
2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate has a molecular weight of 427.45 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate is sourced from PubChem (CID 68882716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).