(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

C20H20N2O5 — CID 67620122

IUPAC(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@@H]1C(=O)NC(=O)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20N2O5/c23-16-9-8-14(11-17(16)24)18(25)12-22-10-4-7-15(22)20(27)21-19(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,23-24H,4,7,10,12H2,(H,21,26,27)/t15-/m1/s1
InChIKeyQFMLYHBNJDEZNA-OAHLLOKOSA-N
MW368.39 g/mol
LogP1.70
Rot. Bonds5

About (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 67620122) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID67620122
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESO=C(CN1CCC[C@@H]1C(=O)NC(=O)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20N2O5/c23-16-9-8-14(11-17(16)24)18(25)12-22-10-4-7-15(22)20(27)21-19(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,23-24H,4,7,10,12H2,(H,21,26,27)/t15-/m1/s1
InChIKeyQFMLYHBNJDEZNA-OAHLLOKOSA-N
XLogP1.70
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzoyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 22878906
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-phenacylpyrrolidine-2-carboxamide
CID 139629640
(2S)-N-benzoyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 22878879
(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide
CID 22878875
(2R)-N-benzoyl-1-[2-oxo-2-(4-pentylcyclohexyl)ethyl]pyrrolidine-2-carboxamide
CID 67619742
(2R)-N-benzoyl-1-[2-[1-(4-chlorophenyl)cyclohexyl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67619747
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024
(2S)-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67619591
(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate
CID 22878877
1-phenacylpiperidine-2-carboxamide
CID 60681003
1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 139629637

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 67620122) is (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is O=C(CN1CCC[C@@H]1C(=O)NC(=O)c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is QFMLYHBNJDEZNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-16-9-8-14(11-17(16)24)18(25)12-22-10-4-7-15(22)20(27)21-19(26)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15,23-24H,4,7,10,12H2,(H,21,26,27)/t15-/m1/s1.
What are the key properties of (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67620122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).