tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate

C17H26N2O4 — CID 118174318

IUPACtert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(CO)n1
InChIInChI=1S/C17H26N2O4/c1-12-5-6-13(14(11-20)18-12)17(22)7-9-19(10-8-17)15(21)23-16(2,3)4/h5-6,20,22H,7-11H2,1-4H3
InChIKeyRXBJVJSSSDZWCP-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 118174318) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
PubChem CID118174318
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(CO)n1
InChIInChI=1S/C17H26N2O4/c1-12-5-6-13(14(11-20)18-12)17(22)7-9-19(10-8-17)15(21)23-16(2,3)4/h5-6,20,22H,7-11H2,1-4H3
InChIKeyRXBJVJSSSDZWCP-UHFFFAOYSA-N
XLogP2.10
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 67170370
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-hydroxy-4-[2-(2-hydroxyethyl)-5-methoxyphenyl]piperidine-1-carboxylate
CID 170109914
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate (CID 118174318) is tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate is Cc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c(CO)n1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is RXBJVJSSSDZWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-5-6-13(14(11-20)18-12)17(22)7-9-19(10-8-17)15(21)23-16(2,3)4/h5-6,20,22H,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 118174318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).