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

C18H26F2N2O2 — CID 145134217

IUPACtert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)CC1(F)F)c1ccccc1
InChIInChI=1S/C18H26F2N2O2/c1-13(14-8-6-5-7-9-14)21-15-10-11-22(12-18(15,19)20)16(23)24-17(2,3)4/h5-9,13,15,21H,10-12H2,1-4H3
InChIKeyXQBADGQQWYXMFZ-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.98
Rot. Bonds3

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

tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate (PubChem CID 145134217) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
PubChem CID145134217
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Nametert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)CC1(F)F)c1ccccc1
InChIInChI=1S/C18H26F2N2O2/c1-13(14-8-6-5-7-9-14)21-15-10-11-22(12-18(15,19)20)16(23)24-17(2,3)4/h5-9,13,15,21H,10-12H2,1-4H3
InChIKeyXQBADGQQWYXMFZ-UHFFFAOYSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
CID 123683787
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate (CID 145134217) is tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate is CC(NC1CCN(C(=O)OC(C)(C)C)CC1(F)F)c1ccccc1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate?
The InChIKey is XQBADGQQWYXMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-13(14-8-6-5-7-9-14)21-15-10-11-22(12-18(15,19)20)16(23)24-17(2,3)4/h5-9,13,15,21H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 145134217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).