tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate

C17H24F2N2O2 — CID 176681562

IUPACtert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN[C@H](c2cc(F)ccc2F)C1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)21(4)12-7-8-20-15(10-12)13-9-11(18)5-6-14(13)19/h5-6,9,12,15,20H,7-8,10H2,1-4H3/t12-,15+/m1/s1
InChIKeyUDYMBRUMJMYSKS-DOMZBBRYSA-N
MW326.39 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate (PubChem CID 176681562) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate
PubChem CID176681562
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN[C@H](c2cc(F)ccc2F)C1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)21(4)12-7-8-20-15(10-12)13-9-11(18)5-6-14(13)19/h5-6,9,12,15,20H,7-8,10H2,1-4H3/t12-,15+/m1/s1
InChIKeyUDYMBRUMJMYSKS-DOMZBBRYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate 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 N-[2-(3,4-difluorophenyl)piperidin-4-yl]-N-methylcarbamate
CID 176681811
N-(3,3-difluorocyclobutyl)-N-[2-(2,5-difluorophenyl)piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 165142001
N-(2,2-difluoroethyl)-N-[2-(2,5-difluorophenyl)piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 167460363
(2S)-2-(2,5-difluorophenyl)azetidine
CID 55278103
tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
CID 176681990
N-[(2S,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 165141798
tert-butyl N-[2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 68534539
tert-butyl N-[3-[5-fluoro-2-(hydroxyamino)phenoxy]cyclohexyl]-N-methylcarbamate
CID 118242693
(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
2,2,2-trifluoro-N-[(2S,4R)-2-(3-fluorophenyl)piperidin-4-yl]-N-methylacetamide;hydrochloride
CID 165142036
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
tert-butyl N-[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
CID 177361469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate (CID 176681562) is tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN[C@H](c2cc(F)ccc2F)C1.
What is the InChIKey of tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate?
The InChIKey is UDYMBRUMJMYSKS-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)21(4)12-7-8-20-15(10-12)13-9-11(18)5-6-14(13)19/h5-6,9,12,15,20H,7-8,10H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate has a molecular weight of 326.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 176681562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).