(2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone

C26H28FNO8 — CID 11341017

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone
SMILESC[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3F)ccc2o1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H22FNO2.C4H6O6/c1-15-5-4-11-24(15)12-10-18-14-17-13-16(8-9-21(17)26-18)22(25)19-6-2-3-7-20(19)23;5-1(3(7)8)2(6)4(9)10/h2-3,6-9,13-15H,4-5,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;1-,2-/m11/s1
InChIKeyVAERCNZEDYSRQP-KBYGAXRISA-N
MW501.51 g/mol
LogP2.71
Rot. Bonds8

About (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone

(2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone (PubChem CID 11341017) has the molecular formula C26H28FNO8 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone
PubChem CID11341017
Molecular FormulaC26H28FNO8
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone
SMILESC[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3F)ccc2o1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H22FNO2.C4H6O6/c1-15-5-4-11-24(15)12-10-18-14-17-13-16(8-9-21(17)26-18)22(25)19-6-2-3-7-20(19)23;5-1(3(7)8)2(6)4(9)10/h2-3,6-9,13-15H,4-5,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;1-,2-/m11/s1
InChIKeyVAERCNZEDYSRQP-KBYGAXRISA-N
XLogP2.71
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone (CID 11341017) is (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone is C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3F)ccc2o1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone?
The InChIKey is VAERCNZEDYSRQP-KBYGAXRISA-N. The full InChI is InChI=1S/C22H22FNO2.C4H6O6/c1-15-5-4-11-24(15)12-10-18-14-17-13-16(8-9-21(17)26-18)22(25)19-6-2-3-7-20(19)23;5-1(3(7)8)2(6)4(9)10/h2-3,6-9,13-15H,4-5,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;1-,2-/m11/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone?
(2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone has a molecular weight of 501.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(2-fluorophenyl)-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methanone is sourced from PubChem (CID 11341017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).