tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate

C17H25FN2O3 — CID 103818046

IUPACtert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C17H25FN2O3/c1-5-22-15-7-6-12(10-14(15)18)19-13-8-9-20(11-13)16(21)23-17(2,3)4/h6-7,10,13,19H,5,8-9,11H2,1-4H3
InChIKeyJVWRPLFOFVXJKE-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate (PubChem CID 103818046) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
PubChem CID103818046
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C17H25FN2O3/c1-5-22-15-7-6-12(10-14(15)18)19-13-8-9-20(11-13)16(21)23-17(2,3)4/h6-7,10,13,19H,5,8-9,11H2,1-4H3
InChIKeyJVWRPLFOFVXJKE-UHFFFAOYSA-N
XLogP3.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[[N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465867
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate (CID 103818046) is tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate is CCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate?
The InChIKey is JVWRPLFOFVXJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-5-22-15-7-6-12(10-14(15)18)19-13-8-9-20(11-13)16(21)23-17(2,3)4/h6-7,10,13,19H,5,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103818046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).