tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate

C18H26F2N2O2 — CID 175494264

IUPACtert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-10-9-14(21-12-16(19)20)11-15(22)13-7-5-4-6-8-13/h4-8,14-16,21H,9-12H2,1-3H3/t14?,15-/m1/s1
InChIKeyFWNCMBMTOFDKBX-YSSOQSIOSA-N
MW340.41 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate

tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate (PubChem CID 175494264) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
PubChem CID175494264
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Nametert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-10-9-14(21-12-16(19)20)11-15(22)13-7-5-4-6-8-13/h4-8,14-16,21H,9-12H2,1-3H3/t14?,15-/m1/s1
InChIKeyFWNCMBMTOFDKBX-YSSOQSIOSA-N
XLogP3.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
methyl (2R,4S)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 154715478

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate (CID 175494264) is tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC(F)F)C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate?
The InChIKey is FWNCMBMTOFDKBX-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-18(2,3)24-17(23)22-10-9-14(21-12-16(19)20)11-15(22)13-7-5-4-6-8-13/h4-8,14-16,21H,9-12H2,1-3H3/t14?,15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate?
tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 175494264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).