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

C20H34N4O4 — CID 23589412

IUPAC[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
SMILESCCN1CCC(C#N)(NC(=O)C(CC(C)(C)CC)OC(=O)N2CCOCC2)C1
InChIInChI=1S/C20H34N4O4/c1-5-19(3,4)13-16(28-18(26)24-9-11-27-12-10-24)17(25)22-20(14-21)7-8-23(6-2)15-20/h16H,5-13,15H2,1-4H3,(H,22,25)
InChIKeyMPQXHMJMMFIQPN-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.75
Rot. Bonds7

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

[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate (PubChem CID 23589412) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
PubChem CID23589412
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
SMILESCCN1CCC(C#N)(NC(=O)C(CC(C)(C)CC)OC(=O)N2CCOCC2)C1
InChIInChI=1S/C20H34N4O4/c1-5-19(3,4)13-16(28-18(26)24-9-11-27-12-10-24)17(25)22-20(14-21)7-8-23(6-2)15-20/h16H,5-13,15H2,1-4H3,(H,22,25)
InChIKeyMPQXHMJMMFIQPN-UHFFFAOYSA-N
XLogP1.75
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.75
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-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate (CID 23589412) is [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate is CCN1CCC(C#N)(NC(=O)C(CC(C)(C)CC)OC(=O)N2CCOCC2)C1.
What is the InChIKey of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The InChIKey is MPQXHMJMMFIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-5-19(3,4)13-16(28-18(26)24-9-11-27-12-10-24)17(25)22-20(14-21)7-8-23(6-2)15-20/h16H,5-13,15H2,1-4H3,(H,22,25).
What are the key properties of [1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 1.75, 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-dimethyl-1-oxohexan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 23589412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).