[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C16H22F3NO3 — CID 174836994

IUPAC[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESC=CCC1(CC=C)C[C@@H](C(F)(F)F)N(OC(=O)C(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)23-13(22)14(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3/t11-/m0/s1
InChIKeyMPQOGINGGDARJA-NSHDSACASA-N
MW333.35 g/mol
LogP3.79
Rot. Bonds5

About [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174836994) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174836994
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESC=CCC1(CC=C)C[C@@H](C(F)(F)F)N(OC(=O)C(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)23-13(22)14(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3/t11-/m0/s1
InChIKeyMPQOGINGGDARJA-NSHDSACASA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.79
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 [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174836994) is [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is C=CCC1(CC=C)C[C@@H](C(F)(F)F)N(OC(=O)C(C)(C)C)C1=O.
What is the InChIKey of [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is MPQOGINGGDARJA-NSHDSACASA-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)23-13(22)14(3,4)5/h6-7,11H,1-2,8-10H2,3-5H3/t11-/m0/s1.
What are the key properties of [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 333.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxo-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174836994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).