(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate

C18H25NO9 — CID 18448506

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
SMILESCOC(=O)c1cc(C2CCCNC2)ccc1OC.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C14H19NO3.C4H6O6/c1-17-13-6-5-10(8-12(13)14(16)18-2)11-4-3-7-15-9-11;5-1(3(7)8)2(6)4(9)10/h5-6,8,11,15H,3-4,7,9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyIONZQMRKEOJGGP-WUUYCOTASA-N
MW399.40 g/mol
LogP-0.17
Rot. Bonds6

About (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate

(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate (PubChem CID 18448506) has the molecular formula C18H25NO9 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
PubChem CID18448506
Molecular FormulaC18H25NO9
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
SMILESCOC(=O)c1cc(C2CCCNC2)ccc1OC.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C14H19NO3.C4H6O6/c1-17-13-6-5-10(8-12(13)14(16)18-2)11-4-3-7-15-9-11;5-1(3(7)8)2(6)4(9)10/h5-6,8,11,15H,3-4,7,9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
InChIKeyIONZQMRKEOJGGP-WUUYCOTASA-N
XLogP-0.17
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl 2-methyl-5-[(3S)-piperidin-3-yl]benzoate
CID 86593888
2-(2-methoxy-4-piperidin-3-ylphenoxy)propanamide
CID 117100231
(2S,3S)-2,3-dihydroxybutanedioic acid;ethyl 2-(2-methyl-5-piperidin-3-ylphenoxy)acetate
CID 68882793
2,3-dihydroxybutanedioic acid;methyl 2-methyl-2-(3-piperidin-3-ylphenoxy)propanoate
CID 68882716
methyl 3-fluoro-2-hydroxy-5-piperidin-3-ylbenzoate
CID 117385557
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
3-(4-fluoro-3,5-dimethoxyphenyl)piperidine
CID 84799696
(5-chloro-2-methoxyphenyl)-[(3S)-piperidin-3-yl]methanone
CID 93188912
2-methoxy-5-[(3R,4S)-3-methylpiperidin-4-yl]benzoic acid
CID 58617157
4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid
CID 117380991
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
4-methoxy-3-piperidin-3-ylphenol
CID 117296244

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate (CID 18448506) is (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate is COC(=O)c1cc(C2CCCNC2)ccc1OC.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate?
The InChIKey is IONZQMRKEOJGGP-WUUYCOTASA-N. The full InChI is InChI=1S/C14H19NO3.C4H6O6/c1-17-13-6-5-10(8-12(13)14(16)18-2)11-4-3-7-15-9-11;5-1(3(7)8)2(6)4(9)10/h5-6,8,11,15H,3-4,7,9H2,1-2H3;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;methyl 2-methoxy-5-piperidin-3-ylbenzoate?
(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate has a molecular weight of 399.40 g/mol, XLogP of -0.17, 6 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;methyl 2-methoxy-5-piperidin-3-ylbenzoate is sourced from PubChem (CID 18448506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).