ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C15H25N4O3+ — CID 8931965

IUPACethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)NC2(C#N)CCCC2)CC1
InChIInChI=1S/C15H24N4O3/c1-2-22-14(21)19-9-7-18(8-10-19)11-13(20)17-15(12-16)5-3-4-6-15/h2-11H2,1H3,(H,17,20)/p+1
InChIKeyHRESINXNPMGLGM-UHFFFAOYSA-O
MW309.39 g/mol
LogP-0.70
Rot. Bonds4

About ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8931965) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8931965
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nameethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)NC2(C#N)CCCC2)CC1
InChIInChI=1S/C15H24N4O3/c1-2-22-14(21)19-9-7-18(8-10-19)11-13(20)17-15(12-16)5-3-4-6-15/h2-11H2,1H3,(H,17,20)/p+1
InChIKeyHRESINXNPMGLGM-UHFFFAOYSA-O
XLogP-0.70
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741890
N-(1-cyanocyclopentyl)propanamide
CID 55029198
N-(1-cyanocyclopentyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8929930
N-(1-cyanocyclopentyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8001169
N-(1-cyanocyclopentyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 78787236
N-(1-cyanocycloheptyl)-3-ethoxypropanamide
CID 62591017
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931970
ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
CID 69415923
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
2-(azocan-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 2472458
N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8931965) is ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)NC2(C#N)CCCC2)CC1.
What is the InChIKey of ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is HRESINXNPMGLGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O3/c1-2-22-14(21)19-9-7-18(8-10-19)11-13(20)17-15(12-16)5-3-4-6-15/h2-11H2,1H3,(H,17,20)/p+1.
What are the key properties of ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 309.39 g/mol, XLogP of -0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8931965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).