[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate

C18H31NO3 — CID 4048999

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCC2CCCC2)C1C
InChIInChI=1S/C18H31NO3/c1-13-6-5-9-16(14(13)2)19-17(20)12-22-18(21)11-10-15-7-3-4-8-15/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyKNDXPYAQLTUWSB-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.44
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 4048999) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID4048999
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCC2CCCC2)C1C
InChIInChI=1S/C18H31NO3/c1-13-6-5-9-16(14(13)2)19-17(20)12-22-18(21)11-10-15-7-3-4-8-15/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyKNDXPYAQLTUWSB-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate (CID 4048999) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate is CC1CCCC(NC(=O)COC(=O)CCC2CCCC2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is KNDXPYAQLTUWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-13-6-5-9-16(14(13)2)19-17(20)12-22-18(21)11-10-15-7-3-4-8-15/h13-16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 309.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 4048999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).