tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate

C18H22F3NO3 — CID 69427718

IUPACtert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22F3NO3/c1-11-5-13(22(8-11)17(23)25-18(2,3)4)10-24-9-12-6-15(20)16(21)7-14(12)19/h6-7,13H,1,5,8-10H2,2-4H3/t13-/m0/s1
InChIKeyWFLGLBNNEOIPPD-ZDUSSCGKSA-N
MW357.37 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 69427718) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
PubChem CID69427718
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nametert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22F3NO3/c1-11-5-13(22(8-11)17(23)25-18(2,3)4)10-24-9-12-6-15(20)16(21)7-14(12)19/h6-7,13H,1,5,8-10H2,2-4H3/t13-/m0/s1
InChIKeyWFLGLBNNEOIPPD-ZDUSSCGKSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (CID 69427718) is tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is C=C1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WFLGLBNNEOIPPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-11-5-13(22(8-11)17(23)25-18(2,3)4)10-24-9-12-6-15(20)16(21)7-14(12)19/h6-7,13H,1,5,8-10H2,2-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methylidene-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).