3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate

C16H24F3NO3 — CID 174836997

IUPAC3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate
SMILESC=CCC1(CC=C)CC(C(F)(F)F)NC1=O.CC(C)(C)OC=O
InChIInChI=1S/C11H14F3NO.C5H10O2/c1-3-5-10(6-4-2)7-8(11(12,13)14)15-9(10)16;1-5(2,3)7-4-6/h3-4,8H,1-2,5-7H2,(H,15,16);4H,1-3H3
InChIKeyHFWKEASNTDXOBP-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.53
Rot. Bonds5

About 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate

3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate (PubChem CID 174836997) has the molecular formula C16H24F3NO3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate.

Molecular Properties

Compound Name3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate
PubChem CID174836997
Molecular FormulaC16H24F3NO3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Name3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate
SMILESC=CCC1(CC=C)CC(C(F)(F)F)NC1=O.CC(C)(C)OC=O
InChIInChI=1S/C11H14F3NO.C5H10O2/c1-3-5-10(6-4-2)7-8(11(12,13)14)15-9(10)16;1-5(2,3)7-4-6/h3-4,8H,1-2,5-7H2,(H,15,16);4H,1-3H3
InChIKeyHFWKEASNTDXOBP-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate?
The IUPAC name of 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate (CID 174836997) is 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate.
What is the SMILES notation for 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate?
The canonical SMILES for 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate is C=CCC1(CC=C)CC(C(F)(F)F)NC1=O.CC(C)(C)OC=O.
What is the InChIKey of 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate?
The InChIKey is HFWKEASNTDXOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO.C5H10O2/c1-3-5-10(6-4-2)7-8(11(12,13)14)15-9(10)16;1-5(2,3)7-4-6/h3-4,8H,1-2,5-7H2,(H,15,16);4H,1-3H3.
What are the key properties of 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate?
3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate has a molecular weight of 335.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one;tert-butyl formate is sourced from PubChem (CID 174836997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).