tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate

C16H23FN2O2 — CID 134211506

IUPACtert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate
SMILESCc1ccc(F)cc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-11-5-6-12(17)9-14(11)18-13-7-8-19(10-13)15(20)21-16(2,3)4/h5-6,9,13,18H,7-8,10H2,1-4H3/t13-/m0/s1
InChIKeySMBFVTQYYRSPQD-ZDUSSCGKSA-N
MW294.37 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate (PubChem CID 134211506) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate
PubChem CID134211506
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate
SMILESCc1ccc(F)cc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-11-5-6-12(17)9-14(11)18-13-7-8-19(10-13)15(20)21-16(2,3)4/h5-6,9,13,18H,7-8,10H2,1-4H3/t13-/m0/s1
InChIKeySMBFVTQYYRSPQD-ZDUSSCGKSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-(5-fluoro-2-methylanilino)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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate (CID 134211506) is tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate is Cc1ccc(F)cc1N[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate?
The InChIKey is SMBFVTQYYRSPQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11-5-6-12(17)9-14(11)18-13-7-8-19(10-13)15(20)21-16(2,3)4/h5-6,9,13,18H,7-8,10H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 3.56, 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-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134211506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).