tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

C15H23F2N3O3 — CID 138683180

IUPACtert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)[nH]1
InChIInChI=1S/C15H23F2N3O3/c1-9(21)11-7-18-12(19-11)10-5-6-20(8-15(10,16)17)13(22)23-14(2,3)4/h7,9-10,21H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyBKZUUIIEFKJPJM-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 138683180) has the molecular formula C15H23F2N3O3 and a molecular weight of 331.36 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID138683180
Molecular FormulaC15H23F2N3O3
Molecular Weight331.36 g/mol
Exact Mass331.17
IUPAC Nametert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)[nH]1
InChIInChI=1S/C15H23F2N3O3/c1-9(21)11-7-18-12(19-11)10-5-6-20(8-15(10,16)17)13(22)23-14(2,3)4/h7,9-10,21H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyBKZUUIIEFKJPJM-UHFFFAOYSA-N
XLogP2.82
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 138683180) is tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(O)c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)[nH]1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BKZUUIIEFKJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O3/c1-9(21)11-7-18-12(19-11)10-5-6-20(8-15(10,16)17)13(22)23-14(2,3)4/h7,9-10,21H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138683180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).