tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate

C19H29NO4 — CID 169137964

IUPACtert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(CO)c1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29NO4/c1-14(13-21)15-7-5-6-8-16(15)19(23)9-11-20(12-10-19)17(22)24-18(2,3)4/h5-8,14,21,23H,9-13H2,1-4H3
InChIKeyIFNWVPYPEAFUEE-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 169137964) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID169137964
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(CO)c1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29NO4/c1-14(13-21)15-7-5-6-8-16(15)19(23)9-11-20(12-10-19)17(22)24-18(2,3)4/h5-8,14,21,23H,9-13H2,1-4H3
InChIKeyIFNWVPYPEAFUEE-UHFFFAOYSA-N
XLogP3.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate (CID 169137964) is tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate is CC(CO)c1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is IFNWVPYPEAFUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-14(13-21)15-7-5-6-8-16(15)19(23)9-11-20(12-10-19)17(22)24-18(2,3)4/h5-8,14,21,23H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 169137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).