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

C15H21FN2O2 — CID 97056055

IUPACtert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-13(10-18)17-12-6-4-11(16)5-7-12/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyPKMHDLLPVLBLAY-ZDUSSCGKSA-N
MW280.34 g/mol
LogP3.25
Rot. Bonds2

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

tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate (PubChem CID 97056055) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
PubChem CID97056055
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-13(10-18)17-12-6-4-11(16)5-7-12/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyPKMHDLLPVLBLAY-ZDUSSCGKSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-(4-fluoroanilino)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-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
CID 123845758
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate (CID 97056055) is tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate?
The InChIKey is PKMHDLLPVLBLAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-13(10-18)17-12-6-4-11(16)5-7-12/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97056055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).