tert-butyl N-(4-formyl-2-pyridinyl)carbamate

C11H14N2O3 — CID 21306993

IUPACtert-butyl N-(4-formyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)ccn1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9/h4-7H,1-3H3,(H,12,13,15)
InChIKeyKLQQTJMQHIOKJL-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl N-(4-formyl-2-pyridinyl)carbamate

tert-butyl N-(4-formyl-2-pyridinyl)carbamate (PubChem CID 21306993) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is tert-butyl N-(4-formyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-formyl-2-pyridinyl)carbamate
PubChem CID21306993
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nametert-butyl N-(4-formyl-2-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C=O)ccn1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9/h4-7H,1-3H3,(H,12,13,15)
InChIKeyKLQQTJMQHIOKJL-UHFFFAOYSA-N
XLogP2.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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?
The IUPAC name of tert-butyl N-(4-formyl-2-pyridinyl)carbamate (CID 21306993) is tert-butyl N-(4-formyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-formyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(4-formyl-2-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cc(C=O)ccn1.
What is the InChIKey of tert-butyl N-(4-formyl-2-pyridinyl)carbamate?
The InChIKey is KLQQTJMQHIOKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9/h4-7H,1-3H3,(H,12,13,15).
What are the key properties of tert-butyl N-(4-formyl-2-pyridinyl)carbamate?
tert-butyl N-(4-formyl-2-pyridinyl)carbamate has a molecular weight of 222.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formyl-2-pyridinyl)carbamate is sourced from PubChem (CID 21306993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).