(2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

C21H29NO9 — CID 71586911

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C17H23NO3.C4H6O6/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;5-1(3(7)8)2(6)4(9)10/h2-6,13-16,19H,7-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,14+,15?,16?;1-,2-/m.1/s1
InChIKeyRJUSBNDYSCEUJC-ACDLUFBWSA-N
MW439.46 g/mol
LogP-0.19
Rot. Bonds7

About (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

(2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 71586911) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID71586911
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C17H23NO3.C4H6O6/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;5-1(3(7)8)2(6)4(9)10/h2-6,13-16,19H,7-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,14+,15?,16?;1-,2-/m.1/s1
InChIKeyRJUSBNDYSCEUJC-ACDLUFBWSA-N
XLogP-0.19
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 71586911) is (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is RJUSBNDYSCEUJC-ACDLUFBWSA-N. The full InChI is InChI=1S/C17H23NO3.C4H6O6/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;5-1(3(7)8)2(6)4(9)10/h2-6,13-16,19H,7-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,14+,15?,16?;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
(2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 439.46 g/mol, XLogP of -0.19, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 71586911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).