tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate

C18H27NO4 — CID 124636293

IUPACtert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
SMILESC[C@@H](O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27NO4/c1-13(20)14-6-5-7-16(12-14)22-15-8-10-19(11-9-15)17(21)23-18(2,3)4/h5-7,12-13,15,20H,8-11H2,1-4H3/t13-/m1/s1
InChIKeyLYBKMGUJFHQOCM-CYBMUJFWSA-N
MW321.42 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate (PubChem CID 124636293) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
PubChem CID124636293
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
SMILESC[C@@H](O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27NO4/c1-13(20)14-6-5-7-16(12-14)22-15-8-10-19(11-9-15)17(21)23-18(2,3)4/h5-7,12-13,15,20H,8-11H2,1-4H3/t13-/m1/s1
InChIKeyLYBKMGUJFHQOCM-CYBMUJFWSA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate (CID 124636293) is tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate is C[C@@H](O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is LYBKMGUJFHQOCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(20)14-6-5-7-16(12-14)22-15-8-10-19(11-9-15)17(21)23-18(2,3)4/h5-7,12-13,15,20H,8-11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 124636293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).