[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H18F3NO3 — CID 7690212

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CCCC1
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)13-8-5-12(6-9-13)7-10-16(23)24-11-15(22)21-14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H,21,22)/b10-7+
InChIKeyOZXVGZRIOYPBLQ-JXMROGBWSA-N
MW341.33 g/mol
LogP3.32
Rot. Bonds5

About [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7690212) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7690212
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CCCC1
InChIInChI=1S/C17H18F3NO3/c18-17(19,20)13-8-5-12(6-9-13)7-10-16(23)24-11-15(22)21-14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H,21,22)/b10-7+
InChIKeyOZXVGZRIOYPBLQ-JXMROGBWSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7690212) is [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is OZXVGZRIOYPBLQ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18F3NO3/c18-17(19,20)13-8-5-12(6-9-13)7-10-16(23)24-11-15(22)21-14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H,21,22)/b10-7+.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 341.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7690212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).