(2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide

C22H26N2O4 — CID 110087637

IUPAC(2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN1C(=O)C[C@@H](C(=O)NCc2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O4/c1-4-24-20(25)13-17(22(26)23-14-15-8-6-5-7-9-15)21(24)16-10-11-18(27-2)19(12-16)28-3/h5-12,17,21H,4,13-14H2,1-3H3,(H,23,26)/t17-,21+/m1/s1
InChIKeyMGLHBHYBIFQEHF-UTKZUKDTSA-N
MW382.46 g/mol
LogP2.93
Rot. Bonds7

About (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide

(2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 110087637) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID110087637
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN1C(=O)C[C@@H](C(=O)NCc2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O4/c1-4-24-20(25)13-17(22(26)23-14-15-8-6-5-7-9-15)21(24)16-10-11-18(27-2)19(12-16)28-3/h5-12,17,21H,4,13-14H2,1-3H3,(H,23,26)/t17-,21+/m1/s1
InChIKeyMGLHBHYBIFQEHF-UTKZUKDTSA-N
XLogP2.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide (CID 110087637) is (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide is CCN1C(=O)C[C@@H](C(=O)NCc2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MGLHBHYBIFQEHF-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-24-20(25)13-17(22(26)23-14-15-8-6-5-7-9-15)21(24)16-10-11-18(27-2)19(12-16)28-3/h5-12,17,21H,4,13-14H2,1-3H3,(H,23,26)/t17-,21+/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide?
(2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 110087637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).