2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate

C19H27NO8 — CID 24845621

IUPAC2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(C)C1C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H21NO2.C4H6O6/c1-4-14(17)18-15(10-11-16(3)12(15)2)13-8-6-5-7-9-13;5-1(3(7)8)2(6)4(9)10/h5-9,12H,4,10-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyMZJLSCHOXZOYAQ-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.44
Rot. Bonds6

About 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate

2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate (PubChem CID 24845621) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
PubChem CID24845621
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(C)C1C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H21NO2.C4H6O6/c1-4-14(17)18-15(10-11-16(3)12(15)2)13-8-6-5-7-9-13;5-1(3(7)8)2(6)4(9)10/h5-9,12H,4,10-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyMZJLSCHOXZOYAQ-UHFFFAOYSA-N
XLogP0.44
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[(2S,3S)-2-methyl-3-phenyl-1-prop-2-ynylpyrrolidin-3-yl] propanoate
CID 99943263
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(3-pyrrolidin-1-ylpropyl)piperidin-4-yl] propanoate
CID 3041645
[2-methyl-3-phenyl-1-(3-phenylprop-2-enyl)pyrrolidin-3-yl] propanoate
CID 3053117
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
(4-ethyl-1-methyl-3-phenylpyrrolidin-3-yl) propanoate;hydrochloride
CID 117067300
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
(1-methyl-4-phenyl-2-propylpiperidin-4-yl) propanoate;hydrochloride
CID 24843033

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate (CID 24845621) is 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate is CCC(=O)OC1(c2ccccc2)CCN(C)C1C.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate?
The InChIKey is MZJLSCHOXZOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C4H6O6/c1-4-14(17)18-15(10-11-16(3)12(15)2)13-8-6-5-7-9-13;5-1(3(7)8)2(6)4(9)10/h5-9,12H,4,10-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate?
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate has a molecular weight of 397.42 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate is sourced from PubChem (CID 24845621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).