6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate

C17H31N3O4 — CID 123242449

IUPAC6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
SMILESCC1(C)CC(NC(=O)OCCCCCCOC#N)CC(C)(C)N1O
InChIInChI=1S/C17H31N3O4/c1-16(2)11-14(12-17(3,4)20(16)22)19-15(21)24-10-8-6-5-7-9-23-13-18/h14,22H,5-12H2,1-4H3,(H,19,21)
InChIKeyYHWOWNPJCLRUER-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.18
Rot. Bonds8

About 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate

6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate (PubChem CID 123242449) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
PubChem CID123242449
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
SMILESCC1(C)CC(NC(=O)OCCCCCCOC#N)CC(C)(C)N1O
InChIInChI=1S/C17H31N3O4/c1-16(2)11-14(12-17(3,4)20(16)22)19-15(21)24-10-8-6-5-7-9-23-13-18/h14,22H,5-12H2,1-4H3,(H,19,21)
InChIKeyYHWOWNPJCLRUER-UHFFFAOYSA-N
XLogP3.18
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate?
The IUPAC name of 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate (CID 123242449) is 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate.
What is the SMILES notation for 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate?
The canonical SMILES for 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate is CC1(C)CC(NC(=O)OCCCCCCOC#N)CC(C)(C)N1O.
What is the InChIKey of 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate?
The InChIKey is YHWOWNPJCLRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-16(2)11-14(12-17(3,4)20(16)22)19-15(21)24-10-8-6-5-7-9-23-13-18/h14,22H,5-12H2,1-4H3,(H,19,21).
What are the key properties of 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate?
6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate has a molecular weight of 341.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyanatohexyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate is sourced from PubChem (CID 123242449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).