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

C18H19F3N2O4 — CID 6212004

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-5-3-4-12(10-13)8-9-16(25)27-11-15(24)23-17(26)22-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H2,22,23,24,26)/b9-8+
InChIKeyWXWIAHCDQVRLOM-CMDGGOBGSA-N
MW384.35 g/mol
LogP3.03
Rot. Bonds5

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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 6212004) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID6212004
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-5-3-4-12(10-13)8-9-16(25)27-11-15(24)23-17(26)22-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H2,22,23,24,26)/b9-8+
InChIKeyWXWIAHCDQVRLOM-CMDGGOBGSA-N
XLogP3.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511796
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6213410
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629715
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464589
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629994
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690212
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 16296512
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 24978775
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552763
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6219653
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504319

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 6212004) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is WXWIAHCDQVRLOM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)13-5-3-4-12(10-13)8-9-16(25)27-11-15(24)23-17(26)22-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H2,22,23,24,26)/b9-8+.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 384.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6212004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).