(2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide

C21H26N4O4 — CID 110197053

IUPAC(2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H26N4O4/c1-15-5-3-6-16(11-15)24-21(27)25-14-18(29-17-7-4-8-22-13-17)12-19(25)20(26)23-9-10-28-2/h3-8,11,13,18-19H,9-10,12,14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m0/s1
InChIKeyRFYMIOBCOKVDOK-RBUKOAKNSA-N
MW398.46 g/mol
LogP2.21
Rot. Bonds7

About (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide

(2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide (PubChem CID 110197053) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
PubChem CID110197053
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
SMILESCOCCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H26N4O4/c1-15-5-3-6-16(11-15)24-21(27)25-14-18(29-17-7-4-8-22-13-17)12-19(25)20(26)23-9-10-28-2/h3-8,11,13,18-19H,9-10,12,14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m0/s1
InChIKeyRFYMIOBCOKVDOK-RBUKOAKNSA-N
XLogP2.21
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide (CID 110197053) is (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide is COCCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1C(=O)Nc1cccc(C)c1.
What is the InChIKey of (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
The InChIKey is RFYMIOBCOKVDOK-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15-5-3-6-16(11-15)24-21(27)25-14-18(29-17-7-4-8-22-13-17)12-19(25)20(26)23-9-10-28-2/h3-8,11,13,18-19H,9-10,12,14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m0/s1.
What are the key properties of (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide?
(2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-N-(2-methoxyethyl)-1-N-(3-methylphenyl)-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 110197053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).