(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine

C23H26N2O8 — CID 131732961

IUPAC(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine
SMILESN[C@@H]1CCCNC1.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C5H12N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;6-5-2-1-3-7-4-5/h1-10,25-26H,(H,21,22)(H,23,24);5,7H,1-4,6H2/t17-,18-;5-/m11/s1
InChIKeyXCZUOGBKHSKFQE-MEXSJTDQSA-N
MW458.47 g/mol
LogP0.08
Rot. Bonds7

About (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine

(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine (PubChem CID 131732961) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine
PubChem CID131732961
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine
SMILESN[C@@H]1CCCNC1.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C5H12N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;6-5-2-1-3-7-4-5/h1-10,25-26H,(H,21,22)(H,23,24);5,7H,1-4,6H2/t17-,18-;5-/m11/s1
InChIKeyXCZUOGBKHSKFQE-MEXSJTDQSA-N
XLogP0.08
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

piperidin-3-ylmethyl benzoate
CID 53409803
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854
2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one
CID 150645401
N-piperidin-3-ylbenzamide
CID 22017045
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
(3S)-pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 172762354
azane;benzoic acid;carbamic acid;cyclohexanamine
CID 173025744
3-(azepan-4-yl)-1-phenylpropan-1-one
CID 142133654
(3S)-azepan-3-amine
CID 7145038
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
2-cyclopropyl-2-hydroxy-1,3-diphenylpropane-1,3-dione
CID 11708930

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine?
The IUPAC name of (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine (CID 131732961) is (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine?
The canonical SMILES for (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine is N[C@@H]1CCCNC1.O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine?
The InChIKey is XCZUOGBKHSKFQE-MEXSJTDQSA-N. The full InChI is InChI=1S/C18H14O8.C5H12N2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;6-5-2-1-3-7-4-5/h1-10,25-26H,(H,21,22)(H,23,24);5,7H,1-4,6H2/t17-,18-;5-/m11/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine?
(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine has a molecular weight of 458.47 g/mol, XLogP of 0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine is sourced from PubChem (CID 131732961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).