tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate

C17H19F2NO3 — CID 170959890

IUPACtert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cc(F)c(C=O)c(F)c2)C1
InChIInChI=1S/C17H19F2NO3/c1-17(2,3)23-16(22)20-5-4-11(9-20)6-12-7-14(18)13(10-21)15(19)8-12/h6-8,10H,4-5,9H2,1-3H3
InChIKeyMWZLKWYSCZYESV-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate

tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate (PubChem CID 170959890) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
PubChem CID170959890
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Nametert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cc(F)c(C=O)c(F)c2)C1
InChIInChI=1S/C17H19F2NO3/c1-17(2,3)23-16(22)20-5-4-11(9-20)6-12-7-14(18)13(10-21)15(19)8-12/h6-8,10H,4-5,9H2,1-3H3
InChIKeyMWZLKWYSCZYESV-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]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 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
CID 172608152
tert-butyl (3Z)-3-(1,3-thiazol-4-ylmethylidene)pyrrolidine-1-carboxylate;ethane
CID 144843928
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
CID 82666899
tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66876113
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
ditert-butyl 2-formyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
CID 11152294
methyl (1R,3R)-1-[2,6-difluoro-4-[(Z)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-ylidene]methyl]phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-7-carboxylate;molecular hydrogen
CID 170959940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate (CID 170959890) is tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2cc(F)c(C=O)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate?
The InChIKey is MWZLKWYSCZYESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-17(2,3)23-16(22)20-5-4-11(9-20)6-12-7-14(18)13(10-21)15(19)8-12/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170959890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).