tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H22N2O2 — CID 58559111

IUPACtert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[C-]#[N+]c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H22N2O2/c1-13-12-15(6-7-16(13)19-5)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-8,12H,9-11H2,1-4H3
InChIKeyCJPJJGHVARMBHV-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.57
Rot. Bonds1

About tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58559111) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58559111
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nametert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[C-]#[N+]c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H22N2O2/c1-13-12-15(6-7-16(13)19-5)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-8,12H,9-11H2,1-4H3
InChIKeyCJPJJGHVARMBHV-UHFFFAOYSA-N
XLogP4.57
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2-aminophenyl)methyl]-N-methylcarbamate
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4-(4-Aminophenethyl)piperazine-1-carboxylic acid tert-butyl ester
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tert-butyl N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58559111) is tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is [C-]#[N+]c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CJPJJGHVARMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-12-15(6-7-16(13)19-5)14-8-10-20(11-9-14)17(21)22-18(2,3)4/h6-8,12H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58559111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).