tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate

C17H24ClNO4 — CID 110145856

IUPACtert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(O)[C@@H](Oc2cccc(Cl)c2)C1
InChIInChI=1S/C17H24ClNO4/c1-16(2,3)23-15(20)19-9-8-17(4,21)14(11-19)22-13-7-5-6-12(18)10-13/h5-7,10,14,21H,8-9,11H2,1-4H3/t14-,17-/m0/s1
InChIKeyFMSSOWZEYXHLTN-YOEHRIQHSA-N
MW341.84 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate

tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate (PubChem CID 110145856) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
PubChem CID110145856
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Nametert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(O)[C@@H](Oc2cccc(Cl)c2)C1
InChIInChI=1S/C17H24ClNO4/c1-16(2,3)23-15(20)19-9-8-17(4,21)14(11-19)22-13-7-5-6-12(18)10-13/h5-7,10,14,21H,8-9,11H2,1-4H3/t14-,17-/m0/s1
InChIKeyFMSSOWZEYXHLTN-YOEHRIQHSA-N
XLogP3.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate (CID 110145856) is tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](C)(O)[C@@H](Oc2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate?
The InChIKey is FMSSOWZEYXHLTN-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-16(2,3)23-15(20)19-9-8-17(4,21)14(11-19)22-13-7-5-6-12(18)10-13/h5-7,10,14,21H,8-9,11H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 110145856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).