prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C14H18BrF3N2O3 — CID 54027706

IUPACprop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(C(F)(F)F)CC1CN1CC[C@H](Br)C1=O
InChIInChI=1S/C14H18BrF3N2O3/c1-2-5-23-13(22)20-7-9(14(16,17)18)6-10(20)8-19-4-3-11(15)12(19)21/h2,9-11H,1,3-8H2/t9?,10?,11-/m0/s1
InChIKeyLDJSMWFEFUXCKL-ILDUYXDCSA-N
MW399.21 g/mol
LogP2.56
Rot. Bonds4

About prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate

prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 54027706) has the molecular formula C14H18BrF3N2O3 and a molecular weight of 399.21 g/mol. Its IUPAC name is prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID54027706
Molecular FormulaC14H18BrF3N2O3
Molecular Weight399.21 g/mol
Exact Mass398.05
IUPAC Nameprop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(C(F)(F)F)CC1CN1CC[C@H](Br)C1=O
InChIInChI=1S/C14H18BrF3N2O3/c1-2-5-23-13(22)20-7-9(14(16,17)18)6-10(20)8-19-4-3-11(15)12(19)21/h2,9-11H,1,3-8H2/t9?,10?,11-/m0/s1
InChIKeyLDJSMWFEFUXCKL-ILDUYXDCSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 54027706) is prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(C(F)(F)F)CC1CN1CC[C@H](Br)C1=O.
What is the InChIKey of prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is LDJSMWFEFUXCKL-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H18BrF3N2O3/c1-2-5-23-13(22)20-7-9(14(16,17)18)6-10(20)8-19-4-3-11(15)12(19)21/h2,9-11H,1,3-8H2/t9?,10?,11-/m0/s1.
What are the key properties of prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 399.21 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(3S)-3-bromo-2-oxopyrrolidin-1-yl]methyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54027706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).