1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C14H20F3N3O3 — CID 166407683

IUPAC1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCC(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O3/c1-3-11(21)19(4-2)8-12(22)20-6-5-10(7-20)13(23)18-9-14(15,16)17/h3,10H,1,4-9H2,2H3,(H,18,23)
InChIKeyBPNHSRDZXPPMGS-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.55
Rot. Bonds6

About 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 166407683) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID166407683
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCC(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O3/c1-3-11(21)19(4-2)8-12(22)20-6-5-10(7-20)13(23)18-9-14(15,16)17/h3,10H,1,4-9H2,2H3,(H,18,23)
InChIKeyBPNHSRDZXPPMGS-UHFFFAOYSA-N
XLogP0.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.55
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 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 166407683) is 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is C=CC(=O)N(CC)CC(=O)N1CCC(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is BPNHSRDZXPPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-3-11(21)19(4-2)8-12(22)20-6-5-10(7-20)13(23)18-9-14(15,16)17/h3,10H,1,4-9H2,2H3,(H,18,23).
What are the key properties of 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 166407683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).