tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate

C16H21FN2O2 — CID 123664043

IUPACtert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Cc2ccccc2)C(F)C1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b18-14-
InChIKeyOVALQJBILGLBMI-JXAWBTAJSA-N
MW292.35 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123664043) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate
PubChem CID123664043
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Cc2ccccc2)C(F)C1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b18-14-
InChIKeyOVALQJBILGLBMI-JXAWBTAJSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-benzylimino-4-fluoropyrrolidine-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

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
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
(3S,4S)-tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
CID 118006851
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 allyl(1-phenylbut-3-en-1-yl)carbamate
CID 72961447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate (CID 123664043) is tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C/C(=N/Cc2ccccc2)C(F)C1.
What is the InChIKey of tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OVALQJBILGLBMI-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b18-14-.
What are the key properties of tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123664043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).