[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate

C17H22N2O4 — CID 2520258

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1
InChIInChI=1S/C17H22N2O4/c1-11-7-12(2)9-13(8-11)16(21)23-10-15(20)19-17(22)18-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H2,18,19,20,22)
InChIKeyNTKAIJMERPHDEU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.23
Rot. Bonds4

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 2520258) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID2520258
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1
InChIInChI=1S/C17H22N2O4/c1-11-7-12(2)9-13(8-11)16(21)23-10-15(20)19-17(22)18-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H2,18,19,20,22)
InChIKeyNTKAIJMERPHDEU-UHFFFAOYSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate (CID 2520258) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is NTKAIJMERPHDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-7-12(2)9-13(8-11)16(21)23-10-15(20)19-17(22)18-14-5-3-4-6-14/h7-9,14H,3-6,10H2,1-2H3,(H2,18,19,20,22).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 318.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 2520258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).