tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate

C19H35FN2O3 — CID 167187579

IUPACtert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)C1CCN(C(O)C2(F)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H35FN2O3/c1-14(2)15-6-10-21(11-7-15)16(23)19(20)8-12-22(13-9-19)17(24)25-18(3,4)5/h14-16,23H,6-13H2,1-5H3
InChIKeyJRGBXNHJJWRRKM-UHFFFAOYSA-N
MW358.50 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 167187579) has the molecular formula C19H35FN2O3 and a molecular weight of 358.50 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID167187579
Molecular FormulaC19H35FN2O3
Molecular Weight358.50 g/mol
Exact Mass358.26
IUPAC Nametert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)C1CCN(C(O)C2(F)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H35FN2O3/c1-14(2)15-6-10-21(11-7-15)16(23)19(20)8-12-22(13-9-19)17(24)25-18(3,4)5/h14-16,23H,6-13H2,1-5H3
InChIKeyJRGBXNHJJWRRKM-UHFFFAOYSA-N
XLogP3.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate (CID 167187579) is tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate is CC(C)C1CCN(C(O)C2(F)CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is JRGBXNHJJWRRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FN2O3/c1-14(2)15-6-10-21(11-7-15)16(23)19(20)8-12-22(13-9-19)17(24)25-18(3,4)5/h14-16,23H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 358.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[hydroxy-(4-propan-2-ylpiperidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).