(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate

C19H27N3O3 — CID 59745322

IUPAC(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate
SMILESCc1c(N=C=O)cccc1NC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C19H27N3O3/c1-13-15(20-12-23)8-7-9-16(13)21-17(24)25-14-10-18(2,3)22(6)19(4,5)11-14/h7-9,14H,10-11H2,1-6H3,(H,21,24)
InChIKeyJOZUOPOLRUBVBL-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.16
Rot. Bonds3

About (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate

(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate (PubChem CID 59745322) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate
PubChem CID59745322
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate
SMILESCc1c(N=C=O)cccc1NC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C19H27N3O3/c1-13-15(20-12-23)8-7-9-16(13)21-17(24)25-14-10-18(2,3)22(6)19(4,5)11-14/h7-9,14H,10-11H2,1-6H3,(H,21,24)
InChIKeyJOZUOPOLRUBVBL-UHFFFAOYSA-N
XLogP4.16
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate?
The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate (CID 59745322) is (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate.
What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate?
The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate is Cc1c(N=C=O)cccc1NC(=O)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate?
The InChIKey is JOZUOPOLRUBVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-15(20-12-23)8-7-9-16(13)21-17(24)25-14-10-18(2,3)22(6)19(4,5)11-14/h7-9,14H,10-11H2,1-6H3,(H,21,24).
What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate?
(1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate has a molecular weight of 345.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) N-(3-isocyanato-2-methylphenyl)carbamate is sourced from PubChem (CID 59745322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).