(2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide

C22H26N2O7 — CID 131844059

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1
InChIKeyHRXFENQYWZZQMX-RAUFAAFNSA-N
MW430.46 g/mol
LogP-0.06
Rot. Bonds7

About (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide

(2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide (PubChem CID 131844059) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide
PubChem CID131844059
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1
InChIKeyHRXFENQYWZZQMX-RAUFAAFNSA-N
XLogP-0.06
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide (CID 131844059) is (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide?
The InChIKey is HRXFENQYWZZQMX-RAUFAAFNSA-N. The full InChI is InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide?
(2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide has a molecular weight of 430.46 g/mol, XLogP of -0.06, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;2,2-diphenyl-2-[(3R)-pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 131844059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).