tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate

C16H23FN2O2 — CID 118006851

IUPACtert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NCc2ccccc2)[C@@H](F)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyJIBRMBLEPBDUEI-KBPBESRZSA-N
MW294.37 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118006851) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
PubChem CID118006851
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NCc2ccccc2)[C@@H](F)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyJIBRMBLEPBDUEI-KBPBESRZSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate (CID 118006851) is tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NCc2ccccc2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is JIBRMBLEPBDUEI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-13(17)14(11-19)18-9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118006851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).