tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate

C22H35ClN2O3 — CID 90645295

IUPACtert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H35ClN2O3/c1-21(2,3)28-20(26)24-14-6-4-5-7-15-25-16-12-22(27,13-17-25)18-8-10-19(23)11-9-18/h8-11,27H,4-7,12-17H2,1-3H3,(H,24,26)
InChIKeyTUZNGRNEPJAFOL-UHFFFAOYSA-N
MW410.99 g/mol
LogP4.71
Rot. Bonds8

About tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate

tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate (PubChem CID 90645295) has the molecular formula C22H35ClN2O3 and a molecular weight of 410.99 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate
PubChem CID90645295
Molecular FormulaC22H35ClN2O3
Molecular Weight410.99 g/mol
Exact Mass410.23
IUPAC Nametert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H35ClN2O3/c1-21(2,3)28-20(26)24-14-6-4-5-7-15-25-16-12-22(27,13-17-25)18-8-10-19(23)11-9-18/h8-11,27H,4-7,12-17H2,1-3H3,(H,24,26)
InChIKeyTUZNGRNEPJAFOL-UHFFFAOYSA-N
XLogP4.71
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate (CID 90645295) is tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate?
The InChIKey is TUZNGRNEPJAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN2O3/c1-21(2,3)28-20(26)24-14-6-4-5-7-15-25-16-12-22(27,13-17-25)18-8-10-19(23)11-9-18/h8-11,27H,4-7,12-17H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate?
tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate has a molecular weight of 410.99 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]hexyl]carbamate is sourced from PubChem (CID 90645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).