[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C15H22N2O5S — CID 8736550

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESN#CC1(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)CCCCC1
InChIInChI=1S/C15H22N2O5S/c16-11-15(5-2-1-3-6-15)17-13(18)9-22-14(19)8-12-4-7-23(20,21)10-12/h12H,1-10H2,(H,17,18)/t12-/m0/s1
InChIKeyPRORHVWNUUWIAS-LBPRGKRZSA-N
MW342.42 g/mol
LogP0.70
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736550) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736550
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESN#CC1(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)CCCCC1
InChIInChI=1S/C15H22N2O5S/c16-11-15(5-2-1-3-6-15)17-13(18)9-22-14(19)8-12-4-7-23(20,21)10-12/h12H,1-10H2,(H,17,18)/t12-/m0/s1
InChIKeyPRORHVWNUUWIAS-LBPRGKRZSA-N
XLogP0.70
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405600
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717691
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039921
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792293
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940070
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187170
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405618
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98309446
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736405

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8736550) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is N#CC1(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is PRORHVWNUUWIAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O5S/c16-11-15(5-2-1-3-6-15)17-13(18)9-22-14(19)8-12-4-7-23(20,21)10-12/h12H,1-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 342.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).