(2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

C21H25N3O4 — CID 110196940

IUPAC(2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)Nc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-27-13-12-22-20(25)19-14-18(28-17-10-6-3-7-11-17)15-24(19)21(26)23-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1
InChIKeyKMMBNVRCTXOGBP-RBUKOAKNSA-N
MW383.45 g/mol
LogP2.50
Rot. Bonds7

About (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide

(2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 110196940) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID110196940
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)Nc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-27-13-12-22-20(25)19-14-18(28-17-10-6-3-7-11-17)15-24(19)21(26)23-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1
InChIKeyKMMBNVRCTXOGBP-RBUKOAKNSA-N
XLogP2.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 110196940) is (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C(=O)Nc1ccccc1.
What is the InChIKey of (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is KMMBNVRCTXOGBP-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-13-12-22-20(25)19-14-18(28-17-10-6-3-7-11-17)15-24(19)21(26)23-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1.
What are the key properties of (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide?
(2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-N-(2-methoxyethyl)-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 110196940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).