tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate

C21H31F2N3O2 — CID 169488619

IUPACtert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N3CCCC(F)(F)C3)c(N)c2)CC1
InChIInChI=1S/C21H31F2N3O2/c1-20(2,3)28-19(27)25-11-7-15(8-12-25)16-5-6-18(17(24)13-16)26-10-4-9-21(22,23)14-26/h5-6,13,15H,4,7-12,14,24H2,1-3H3
InChIKeyOSKYPUDLFXRPHN-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 169488619) has the molecular formula C21H31F2N3O2 and a molecular weight of 395.49 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID169488619
Molecular FormulaC21H31F2N3O2
Molecular Weight395.49 g/mol
Exact Mass395.24
IUPAC Nametert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N3CCCC(F)(F)C3)c(N)c2)CC1
InChIInChI=1S/C21H31F2N3O2/c1-20(2,3)28-19(27)25-11-7-15(8-12-25)16-5-6-18(17(24)13-16)26-10-4-9-21(22,23)14-26/h5-6,13,15H,4,7-12,14,24H2,1-3H3
InChIKeyOSKYPUDLFXRPHN-UHFFFAOYSA-N
XLogP4.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488617
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 170726146
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-(2-amino-1-cyclohexylindol-6-yl)piperidine-1-carboxylate
CID 139447760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate (CID 169488619) is tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N3CCCC(F)(F)C3)c(N)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is OSKYPUDLFXRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O2/c1-20(2,3)28-19(27)25-11-7-15(8-12-25)16-5-6-18(17(24)13-16)26-10-4-9-21(22,23)14-26/h5-6,13,15H,4,7-12,14,24H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 395.49 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 169488619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).