tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate

C19H25F2N5O3 — CID 156640539

IUPACtert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(c2ccccc2)c2nnn(C(F)F)n2)CC1
InChIInChI=1S/C19H25F2N5O3/c1-18(2,3)29-17(27)25-11-9-19(28,10-12-25)14(13-7-5-4-6-8-13)15-22-24-26(23-15)16(20)21/h4-8,14,16,28H,9-12H2,1-3H3
InChIKeyIVHVCVGAJCEWMT-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 156640539) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID156640539
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Nametert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(c2ccccc2)c2nnn(C(F)F)n2)CC1
InChIInChI=1S/C19H25F2N5O3/c1-18(2,3)29-17(27)25-11-9-19(28,10-12-25)14(13-7-5-4-6-8-13)15-22-24-26(23-15)16(20)21/h4-8,14,16,28H,9-12H2,1-3H3
InChIKeyIVHVCVGAJCEWMT-UHFFFAOYSA-N
XLogP2.96
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate (CID 156640539) is tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C(c2ccccc2)c2nnn(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is IVHVCVGAJCEWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-18(2,3)29-17(27)25-11-9-19(28,10-12-25)14(13-7-5-4-6-8-13)15-22-24-26(23-15)16(20)21/h4-8,14,16,28H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 156640539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).