tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate

C16H23FN2O3 — CID 103817894

IUPACtert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-7-12(10-19)18-11-5-6-14(21-4)13(17)9-11/h5-6,9,12,18H,7-8,10H2,1-4H3
InChIKeyOARDCUQKDRXDDG-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate (PubChem CID 103817894) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
PubChem CID103817894
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-7-12(10-19)18-11-5-6-14(21-4)13(17)9-11/h5-6,9,12,18H,7-8,10H2,1-4H3
InChIKeyOARDCUQKDRXDDG-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.26
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-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
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-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
CID 171103264
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate (CID 103817894) is tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate is COc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate?
The InChIKey is OARDCUQKDRXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-16(2,3)22-15(20)19-8-7-12(10-19)18-11-5-6-14(21-4)13(17)9-11/h5-6,9,12,18H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103817894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).