2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine

C24H30FNO8 — CID 70401571

IUPAC2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine
SMILESCOc1ccc(OC[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H24FNO2.C4H6O6/c1-22-12-11-20(15-3-5-17(21)6-4-15)16(13-22)14-24-19-9-7-18(23-2)8-10-19;5-1(3(7)8)2(6)4(9)10/h3-10,16,20H,11-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,20-;/m0./s1
InChIKeyHHZVLVGQEQUGIX-XXRBRTKDSA-N
MW479.50 g/mol
LogP1.83
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine

2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine (PubChem CID 70401571) has the molecular formula C24H30FNO8 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine
PubChem CID70401571
Molecular FormulaC24H30FNO8
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine
SMILESCOc1ccc(OC[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H24FNO2.C4H6O6/c1-22-12-11-20(15-3-5-17(21)6-4-15)16(13-22)14-24-19-9-7-18(23-2)8-10-19;5-1(3(7)8)2(6)4(9)10/h3-10,16,20H,11-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,20-;/m0./s1
InChIKeyHHZVLVGQEQUGIX-XXRBRTKDSA-N
XLogP1.83
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydroxybutanedioic acid;4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine
CID 23319406
1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
CID 19832084
(3R,4S)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 18635514
(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 67842080
3-[(4-chlorophenoxy)methyl]-1-methyl-4-phenylpiperidine
CID 23196644
[(4S)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidin-4-yl]phosphane
CID 166820358
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
CID 11371944
[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 22649568
[(3S,4R)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-3-yl]methanol
CID 11220784
1-(iodomethyl)-3-[(4-methoxyphenoxy)methyl]-4-phenylpiperidine
CID 70449893
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 19079853

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine (CID 70401571) is 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine is COc1ccc(OC[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine?
The InChIKey is HHZVLVGQEQUGIX-XXRBRTKDSA-N. The full InChI is InChI=1S/C20H24FNO2.C4H6O6/c1-22-12-11-20(15-3-5-17(21)6-4-15)16(13-22)14-24-19-9-7-18(23-2)8-10-19;5-1(3(7)8)2(6)4(9)10/h3-10,16,20H,11-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-,20-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine?
2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine has a molecular weight of 479.50 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1-methylpiperidine is sourced from PubChem (CID 70401571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).