tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane

C27H50N4O6 — CID 158861062

IUPACtert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)Nc1cc(C=O)ccn1.CC(C)(C)OC(=O)Nc1cc(CO)ccn1
InChIInChI=1S/C11H16N2O3.C11H14N2O3.5CH4/c2*1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9;;;;;/h4-6,14H,7H2,1-3H3,(H,12,13,15);4-7H,1-3H3,(H,12,13,15);5*1H4
InChIKeyJAQSUAZEMBWFOD-UHFFFAOYSA-N
MW526.72 g/mol
LogP7.34
Rot. Bonds4

About tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane

tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane (PubChem CID 158861062) has the molecular formula C27H50N4O6 and a molecular weight of 526.72 g/mol. Its IUPAC name is tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane
PubChem CID158861062
Molecular FormulaC27H50N4O6
Molecular Weight526.72 g/mol
Exact Mass526.37
IUPAC Nametert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)Nc1cc(C=O)ccn1.CC(C)(C)OC(=O)Nc1cc(CO)ccn1
InChIInChI=1S/C11H16N2O3.C11H14N2O3.5CH4/c2*1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9;;;;;/h4-6,14H,7H2,1-3H3,(H,12,13,15);4-7H,1-3H3,(H,12,13,15);5*1H4
InChIKeyJAQSUAZEMBWFOD-UHFFFAOYSA-N
XLogP7.34
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane?
The IUPAC name of tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane (CID 158861062) is tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane?
The canonical SMILES for tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane is C.C.C.C.C.CC(C)(C)OC(=O)Nc1cc(C=O)ccn1.CC(C)(C)OC(=O)Nc1cc(CO)ccn1.
What is the InChIKey of tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane?
The InChIKey is JAQSUAZEMBWFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.C11H14N2O3.5CH4/c2*1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9;;;;;/h4-6,14H,7H2,1-3H3,(H,12,13,15);4-7H,1-3H3,(H,12,13,15);5*1H4.
What are the key properties of tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane?
tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane has a molecular weight of 526.72 g/mol, XLogP of 7.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formyl-2-pyridinyl)carbamate;tert-butyl N-[4-(hydroxymethyl)-2-pyridinyl]carbamate;methane is sourced from PubChem (CID 158861062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).