2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate

C16H25NO8 — CID 173400053

IUPAC2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate
SMILESC[C@H]1[C@H](c2ccccc2)OCCN1C.O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H17NO.C4H6O6.H2O/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10;/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t10-,12+;;/m0../s1
InChIKeyKJAJOXYZHMIXSL-VWXHXBRYSA-N
MW359.38 g/mol
LogP-0.87
Rot. Bonds4

About 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate

2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate (PubChem CID 173400053) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate
PubChem CID173400053
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate
SMILESC[C@H]1[C@H](c2ccccc2)OCCN1C.O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H17NO.C4H6O6.H2O/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10;/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t10-,12+;;/m0../s1
InChIKeyKJAJOXYZHMIXSL-VWXHXBRYSA-N
XLogP-0.87
TPSA159.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Metra
CID 120608
Diphenhydramine Citrate
CID 174697
2-[Methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethanol;oxalic acid
CID 16196691
Morpholine, 3,4-dimethyl-2-phenyl-, d-, bitartrate
CID 517314
Ethyl 1-(2-hydroxy-3-phenylmethoxypropyl)piperidine-4-carboxylate;oxalic acid
CID 16249150
(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid;ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 44396822
(2S,3S)-2-amino-3-phenylmethoxybutanedioic acid;methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 44396901
Phendimetrazine bitartrate
CID 6446660
2,3-Dihydroxybutanedioic acid--1,3-dimethyl-4-phenylpiperidin-4-yl propanoate (1/1)
CID 115393
2,3-Dihydroxybutanedioic acid--3,4-dimethyl-2-phenylmorpholine (1/1)
CID 202063
4-Piperidinol, 2,5-dimethyl-1-(2-(dimethylamino)ethyl)-, benzoate, ditartrate, (D)-
CID 3039910
4-Piperidinol, 1-(2-(diethylamino)ethyl)-2,5-dimethyl-, benzoate, ditartrate, (D)-
CID 3039916

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate (CID 173400053) is 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate is C[C@H]1[C@H](c2ccccc2)OCCN1C.O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate?
The InChIKey is KJAJOXYZHMIXSL-VWXHXBRYSA-N. The full InChI is InChI=1S/C12H17NO.C4H6O6.H2O/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-1(3(7)8)2(6)4(9)10;/h3-7,10,12H,8-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t10-,12+;;/m0../s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate?
2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate has a molecular weight of 359.38 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate is sourced from PubChem (CID 173400053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).