ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate

C14H23F3N2O3 — CID 539077

IUPACethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate
SMILESCCCC(=O)NC(NC1CCCC1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-3-7-11(20)19-13(14(15,16)17,12(21)22-4-2)18-10-8-5-6-9-10/h10,18H,3-9H2,1-2H3,(H,19,20)
InChIKeyJBVMSCBUXNNIHV-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.26
Rot. Bonds7

About ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate

ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate (PubChem CID 539077) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate
PubChem CID539077
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nameethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate
SMILESCCCC(=O)NC(NC1CCCC1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-3-7-11(20)19-13(14(15,16)17,12(21)22-4-2)18-10-8-5-6-9-10/h10,18H,3-9H2,1-2H3,(H,19,20)
InChIKeyJBVMSCBUXNNIHV-UHFFFAOYSA-N
XLogP2.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate (CID 539077) is ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate is CCCC(=O)NC(NC1CCCC1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate?
The InChIKey is JBVMSCBUXNNIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-3-7-11(20)19-13(14(15,16)17,12(21)22-4-2)18-10-8-5-6-9-10/h10,18H,3-9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate?
ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate has a molecular weight of 324.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-2-(cyclopentylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 539077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).