tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate

C19H27F2NO2 — CID 18187485

IUPACtert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C19H27F2NO2/c1-18(2,3)24-17(23)22-13-10-15(11-14-22)9-12-19(20,21)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
InChIKeyVVSOXKMBDKKKTD-UHFFFAOYSA-N
MW339.43 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate

tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate (PubChem CID 18187485) has the molecular formula C19H27F2NO2 and a molecular weight of 339.43 g/mol. Its IUPAC name is tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate
PubChem CID18187485
Molecular FormulaC19H27F2NO2
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C19H27F2NO2/c1-18(2,3)24-17(23)22-13-10-15(11-14-22)9-12-19(20,21)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
InChIKeyVVSOXKMBDKKKTD-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 4-(3,3-difluoro-3-phenylpropyl)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-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate (CID 18187485) is tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(F)(F)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
The InChIKey is VVSOXKMBDKKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO2/c1-18(2,3)24-17(23)22-13-10-15(11-14-22)9-12-19(20,21)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 18187485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).