tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate

C18H26F2N2O3 — CID 156505662

IUPACtert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C18H26F2N2O3/c1-17(2,3)25-15(23)11-18(24)6-8-22(9-7-18)14-5-4-12(21)10-13(14)16(19)20/h4-5,10,16,24H,6-9,11,21H2,1-3H3
InChIKeyIPBYWXRWTMZAPH-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505662) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505662
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Nametert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N)cc2C(F)F)CC1
InChIInChI=1S/C18H26F2N2O3/c1-17(2,3)25-15(23)11-18(24)6-8-22(9-7-18)14-5-4-12(21)10-13(14)16(19)20/h4-5,10,16,24H,6-9,11,21H2,1-3H3
InChIKeyIPBYWXRWTMZAPH-UHFFFAOYSA-N
XLogP3.27
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate (CID 156505662) is tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2ccc(N)cc2C(F)F)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is IPBYWXRWTMZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-17(2,3)25-15(23)11-18(24)6-8-22(9-7-18)14-5-4-12(21)10-13(14)16(19)20/h4-5,10,16,24H,6-9,11,21H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 356.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).