methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate

C18H18F4N2O4 — CID 123250529

IUPACmethyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@@]1(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C18H18F4N2O4/c1-3-4-12-9-24(14(25)11-5-7-13(19)8-6-11)10-17(12,16(27)28-2)23-15(26)18(20,21)22/h3,5-8,12H,1,4,9-10H2,2H3,(H,23,26)/t12-,17-/m0/s1
InChIKeyOTSMEYKZBGVGLR-SJCJKPOMSA-N
MW402.34 g/mol
LogP2.06
Rot. Bonds5

About methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate

methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate (PubChem CID 123250529) has the molecular formula C18H18F4N2O4 and a molecular weight of 402.34 g/mol. Its IUPAC name is methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
PubChem CID123250529
Molecular FormulaC18H18F4N2O4
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Namemethyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@@]1(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C18H18F4N2O4/c1-3-4-12-9-24(14(25)11-5-7-13(19)8-6-11)10-17(12,16(27)28-2)23-15(26)18(20,21)22/h3,5-8,12H,1,4,9-10H2,2H3,(H,23,26)/t12-,17-/m0/s1
InChIKeyOTSMEYKZBGVGLR-SJCJKPOMSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate (CID 123250529) is methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate is C=CC[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@@]1(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
The InChIKey is OTSMEYKZBGVGLR-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H18F4N2O4/c1-3-4-12-9-24(14(25)11-5-7-13(19)8-6-11)10-17(12,16(27)28-2)23-15(26)18(20,21)22/h3,5-8,12H,1,4,9-10H2,2H3,(H,23,26)/t12-,17-/m0/s1.
What are the key properties of methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate has a molecular weight of 402.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(4-fluorobenzoyl)-4-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 123250529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).