methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate

C16H27N3O3 — CID 47084644

IUPACmethyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NC1(C#N)CCCC1)CC(C)C
InChIInChI=1S/C16H27N3O3/c1-13(2)10-19(9-6-15(21)22-3)11-14(20)18-16(12-17)7-4-5-8-16/h13H,4-11H2,1-3H3,(H,18,20)
InChIKeyWHTQLDZPBACWJX-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.46
Rot. Bonds8

About methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate (PubChem CID 47084644) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
PubChem CID47084644
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namemethyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NC1(C#N)CCCC1)CC(C)C
InChIInChI=1S/C16H27N3O3/c1-13(2)10-19(9-6-15(21)22-3)11-14(20)18-16(12-17)7-4-5-8-16/h13H,4-11H2,1-3H3,(H,18,20)
InChIKeyWHTQLDZPBACWJX-UHFFFAOYSA-N
XLogP1.46
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoate
CID 95152916
Methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8741891
Ethyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931260
Methyl 1-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47280840
Methyl 3-({[(1-cyanocyclohexyl)carbamoyl]methyl}(2-methylpropyl)amino)propanoate
CID 49276212
2-[bis(2-methylpropyl)amino]-N-(1-cyanocyclopentyl)acetamide
CID 51252353
Methyl 3-({[(1-cyanocyclopentyl)carbamoyl]methyl}(ethyl)amino)-2-methylpropanoate
CID 53546571
Methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate
CID 60660413
Methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60966127
Methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60966425
Methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60971182
Methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-propylamino]acetate
CID 61036089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate (CID 47084644) is methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(=O)NC1(C#N)CCCC1)CC(C)C.
What is the InChIKey of methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is WHTQLDZPBACWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-13(2)10-19(9-6-15(21)22-3)11-14(20)18-16(12-17)7-4-5-8-16/h13H,4-11H2,1-3H3,(H,18,20).
What are the key properties of methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 309.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 47084644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).