tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate

C16H21FN2O2 — CID 143125566

IUPACtert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=N\Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-9-8-14(11-19)18-10-12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3/b18-14+
InChIKeyPALYCJRFKGCSIO-NBVRZTHBSA-N
MW292.35 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate (PubChem CID 143125566) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate
PubChem CID143125566
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C(=N\Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-9-8-14(11-19)18-10-12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3/b18-14+
InChIKeyPALYCJRFKGCSIO-NBVRZTHBSA-N
XLogP3.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367
Tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 126492163
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
Tert-butyl 2-phenylpyrrolidine-1-carboxylate
CID 3772557
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
Tert-butyl 7-(4-fluorophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11437769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate (CID 143125566) is tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C(=N\Cc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate?
The InChIKey is PALYCJRFKGCSIO-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-9-8-14(11-19)18-10-12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3/b18-14+.
What are the key properties of tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-fluorophenyl)methylimino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143125566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).