tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate

C16H22F3NO3 — CID 118395014

IUPACtert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)CC(C(F)(F)F)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H22F3NO3/c1-6-8-15(9-7-2)10-11(16(17,18)19)20(12(15)21)13(22)23-14(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyVRRWOCAEBNMKJH-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 118395014) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID118395014
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(CC=C)CC(C(F)(F)F)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H22F3NO3/c1-6-8-15(9-7-2)10-11(16(17,18)19)20(12(15)21)13(22)23-14(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyVRRWOCAEBNMKJH-UHFFFAOYSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 118395014) is tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate is C=CCC1(CC=C)CC(C(F)(F)F)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is VRRWOCAEBNMKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-6-8-15(9-7-2)10-11(16(17,18)19)20(12(15)21)13(22)23-14(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3.
What are the key properties of tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118395014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).