tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate

C17H25FN2O2 — CID 70826962

IUPACtert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25FN2O2/c1-12-11-13(18)5-6-15(12)19-14-7-9-20(10-8-14)16(21)22-17(2,3)4/h5-6,11,14,19H,7-10H2,1-4H3
InChIKeyUZLAGLUKCUTMDV-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate

tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate (PubChem CID 70826962) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate
PubChem CID70826962
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25FN2O2/c1-12-11-13(18)5-6-15(12)19-14-7-9-20(10-8-14)16(21)22-17(2,3)4/h5-6,11,14,19H,7-10H2,1-4H3
InChIKeyUZLAGLUKCUTMDV-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-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 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate (CID 70826962) is tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate is Cc1cc(F)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate?
The InChIKey is UZLAGLUKCUTMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12-11-13(18)5-6-15(12)19-14-7-9-20(10-8-14)16(21)22-17(2,3)4/h5-6,11,14,19H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 70826962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).