tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate

C21H39NO3 — CID 23388699

IUPACtert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate
SMILESCC(C)(O)CCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H39NO3/c1-19(2,3)25-18(23)22-15-13-21(14-16-22,12-11-20(4,5)24)17-9-7-6-8-10-17/h17,24H,6-16H2,1-5H3
InChIKeyHUBGTUJNQDMKQT-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate

tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate (PubChem CID 23388699) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate
PubChem CID23388699
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nametert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate
SMILESCC(C)(O)CCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H39NO3/c1-19(2,3)25-18(23)22-15-13-21(14-16-22,12-11-20(4,5)24)17-9-7-6-8-10-17/h17,24H,6-16H2,1-5H3
InChIKeyHUBGTUJNQDMKQT-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate (CID 23388699) is tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate is CC(C)(O)CCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate?
The InChIKey is HUBGTUJNQDMKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-19(2,3)25-18(23)22-15-13-21(14-16-22,12-11-20(4,5)24)17-9-7-6-8-10-17/h17,24H,6-16H2,1-5H3.
What are the key properties of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate?
tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate is sourced from PubChem (CID 23388699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).