methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate

C13H22N2O2 — CID 55114184

IUPACmethyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC1CCCC1C#N
InChIInChI=1S/C13H22N2O2/c1-9(2)7-12(13(16)17-3)15-11-6-4-5-10(11)8-14/h9-12,15H,4-7H2,1-3H3
InChIKeyWNVPUKXXEIQHLR-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.86
Rot. Bonds5

About methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate

methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate (PubChem CID 55114184) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate
PubChem CID55114184
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC1CCCC1C#N
InChIInChI=1S/C13H22N2O2/c1-9(2)7-12(13(16)17-3)15-11-6-4-5-10(11)8-14/h9-12,15H,4-7H2,1-3H3
InChIKeyWNVPUKXXEIQHLR-UHFFFAOYSA-N
XLogP1.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate (CID 55114184) is methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC1CCCC1C#N.
What is the InChIKey of methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate?
The InChIKey is WNVPUKXXEIQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)7-12(13(16)17-3)15-11-6-4-5-10(11)8-14/h9-12,15H,4-7H2,1-3H3.
What are the key properties of methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate?
methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate has a molecular weight of 238.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanocyclopentyl)amino]-4-methylpentanoate is sourced from PubChem (CID 55114184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).