[1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

C22H36N4O4 — CID 91431017

IUPAC[1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)CC(OC(=O)N1CCOCC1)C(=O)N(C1CCNC1)C1CCCC(C#N)C1
InChIInChI=1S/C22H36N4O4/c1-16(2)12-20(30-22(28)25-8-10-29-11-9-25)21(27)26(19-6-7-24-15-19)18-5-3-4-17(13-18)14-23/h16-20,24H,3-13,15H2,1-2H3
InChIKeyWJZWHCAVUMJWTA-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.14
Rot. Bonds6

About [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

[1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (PubChem CID 91431017) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
PubChem CID91431017
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name[1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)CC(OC(=O)N1CCOCC1)C(=O)N(C1CCNC1)C1CCCC(C#N)C1
InChIInChI=1S/C22H36N4O4/c1-16(2)12-20(30-22(28)25-8-10-29-11-9-25)21(27)26(19-6-7-24-15-19)18-5-3-4-17(13-18)14-23/h16-20,24H,3-13,15H2,1-2H3
InChIKeyWJZWHCAVUMJWTA-UHFFFAOYSA-N
XLogP2.14
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 90998263
[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 91384519
4-methyl-2-(morpholine-4-carbonyloxy)pentanoic acid
CID 54452684
[1-[2-cyanoethyl(pyrrolidin-3-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 90918043
2-[methyl(pyrrolidin-3-yl)amino]-1-morpholin-4-ylethanone
CID 63301630
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459
4-[ethyl(pyrrolidin-3-yl)amino]-1-morpholin-4-ylbutan-1-one
CID 63299400
[1-[3-cyanopropyl(piperidin-4-yl)carbamoyl]cyclohexyl] morpholine-4-carboxylate
CID 90924813
[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl] morpholine-4-carboxylate
CID 69049862
[(3R)-pyrrolidin-3-yl] morpholine-4-carboxylate
CID 124511796
[(2S)-1-aminopropan-2-yl] morpholine-4-carboxylate
CID 175231582
N-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-pyrrolidin-3-ylacetamide
CID 119554262

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (CID 91431017) is [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is CC(C)CC(OC(=O)N1CCOCC1)C(=O)N(C1CCNC1)C1CCCC(C#N)C1.
What is the InChIKey of [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The InChIKey is WJZWHCAVUMJWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-16(2)12-20(30-22(28)25-8-10-29-11-9-25)21(27)26(19-6-7-24-15-19)18-5-3-4-17(13-18)14-23/h16-20,24H,3-13,15H2,1-2H3.
What are the key properties of [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
[1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanocyclohexyl)-pyrrolidin-3-ylamino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 91431017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).