tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate

C17H23BrN2O2 — CID 134842089

IUPACtert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Cc2ccccc2)C[C@H]1CBr
InChIInChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-12-14(9-15(20)10-18)19-11-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/b19-14+/t15-/m0/s1
InChIKeyLJJWTCJAHOHAJA-FHHIAAGZSA-N
MW367.29 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate (PubChem CID 134842089) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate
PubChem CID134842089
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Nametert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=N/Cc2ccccc2)C[C@H]1CBr
InChIInChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-12-14(9-15(20)10-18)19-11-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/b19-14+/t15-/m0/s1
InChIKeyLJJWTCJAHOHAJA-FHHIAAGZSA-N
XLogP4.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-benzylimino-2-(bromomethyl)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

Related Compounds

(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
Tert-butyl 2-phenylpyrrolidine-1-carboxylate
CID 3772557
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
(S)-tert-Butyl 2-phenylpyrrolidine-1-carboxylate
CID 10999368
N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
CID 11748727
Tert-butyl 2-ethenyl-5-phenylpyrrolidine-1-carboxylate
CID 90383964
Tert-butyl 3-benzylimino-4-fluoropyrrolidine-1-carboxylate
CID 123664043
benzyl-[[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylidene]-methylazanium
CID 169937979
tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate
CID 176958541
tert-butyl (4S)-4-(benzyliminomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11347712
tert-butyl 2-[(E)-styryl]pyrrolidine-1-carboxylate
CID 13081457
tert-butyl (2R)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 13081458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate (CID 134842089) is tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C/C(=N/Cc2ccccc2)C[C@H]1CBr.
What is the InChIKey of tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate?
The InChIKey is LJJWTCJAHOHAJA-FHHIAAGZSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-12-14(9-15(20)10-18)19-11-13-7-5-4-6-8-13/h4-8,15H,9-12H2,1-3H3/b19-14+/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134842089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).