tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate

C17H21F2N3O2 — CID 176958541

IUPACtert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C/N)/C(=N/Cc2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2N3O2/c1-17(2,3)24-16(23)22-9-12(7-20)15(10-22)21-8-11-4-5-13(18)6-14(11)19/h4-7H,8-10,20H2,1-3H3/b12-7-,21-15+
InChIKeyHDYGVBKCLONFII-ORIZGQKRSA-N
MW337.37 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate

tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate (PubChem CID 176958541) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate
PubChem CID176958541
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C/N)/C(=N/Cc2ccc(F)cc2F)C1
InChIInChI=1S/C17H21F2N3O2/c1-17(2,3)24-16(23)22-9-12(7-20)15(10-22)21-8-11-4-5-13(18)6-14(11)19/h4-7H,8-10,20H2,1-3H3/b12-7-,21-15+
InChIKeyHDYGVBKCLONFII-ORIZGQKRSA-N
XLogP3.00
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]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

tert-butyl N-(5-aminopentyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933369
tert-butyl N-(4-aminobutyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933381
1-Boc-3-[(4-fluorobenzylamino)methyl]pyrrolidine
CID 57355432
tert-butyl 4-[2-(4-fluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270721
tert-butyl 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270831
tert-butyl 4-[2-(3-fluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270845
tert-butyl 4-[2-(2-fluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 58270879
tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
CID 58393109
tert-butyl N-[(1R)-1-[5-(2,5-difluorophenyl)-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
CID 58507537
(3S)-(1-(3,4-difluorobenzyl)pyrrolidin-3-yl)carbamic acid tert-butyl ester
CID 66961515
tert-butyl N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 66961561
(R)-2-[(4-Fluoro-benzylamino)-methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68746626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate (CID 176958541) is tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=C/N)/C(=N/Cc2ccc(F)cc2F)C1.
What is the InChIKey of tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate?
The InChIKey is HDYGVBKCLONFII-ORIZGQKRSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-17(2,3)24-16(23)22-9-12(7-20)15(10-22)21-8-11-4-5-13(18)6-14(11)19/h4-7H,8-10,20H2,1-3H3/b12-7-,21-15+.
What are the key properties of tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate?
tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(aminomethylidene)-4-[(2,4-difluorophenyl)methylimino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176958541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).