[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate

C21H36N4O4 — CID 23589410

IUPAC[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
SMILESCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C(C)C)OC(=O)N2CCOCC2)C1
InChIInChI=1S/C21H36N4O4/c1-6-24-8-7-21(14-22,15-24)23-18(26)17(13-20(4,5)16(2)3)29-19(27)25-9-11-28-12-10-25/h16-17H,6-13,15H2,1-5H3,(H,23,26)
InChIKeyFJGYNWMXVHELGD-UHFFFAOYSA-N
MW408.54 g/mol
LogP2.00
Rot. Bonds7

About [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate

[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate (PubChem CID 23589410) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
PubChem CID23589410
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
SMILESCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C(C)C)OC(=O)N2CCOCC2)C1
InChIInChI=1S/C21H36N4O4/c1-6-24-8-7-21(14-22,15-24)23-18(26)17(13-20(4,5)16(2)3)29-19(27)25-9-11-28-12-10-25/h16-17H,6-13,15H2,1-5H3,(H,23,26)
InChIKeyFJGYNWMXVHELGD-UHFFFAOYSA-N
XLogP2.00
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate (CID 23589410) is [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate is CCN1CCC(C#N)(NC(=O)C(CC(C)(C)C(C)C)OC(=O)N2CCOCC2)C1.
What is the InChIKey of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The InChIKey is FJGYNWMXVHELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-6-24-8-7-21(14-22,15-24)23-18(26)17(13-20(4,5)16(2)3)29-19(27)25-9-11-28-12-10-25/h16-17H,6-13,15H2,1-5H3,(H,23,26).
What are the key properties of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4,5-trimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 23589410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).