tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate

C12H16N2O4 — CID 118956788

IUPACtert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
SMILESCOc1cc(C=O)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-10-9(17-4)5-8(7-15)6-13-10/h5-7H,1-4H3,(H,13,14,16)
InChIKeyLLHJENSKNWUZIP-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate

tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate (PubChem CID 118956788) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
PubChem CID118956788
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
SMILESCOc1cc(C=O)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-10-9(17-4)5-8(7-15)6-13-10/h5-7H,1-4H3,(H,13,14,16)
InChIKeyLLHJENSKNWUZIP-UHFFFAOYSA-N
XLogP2.25
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 123134912
tert-butyl N-(4-formyl-2-hydroxy-6-methoxyphenyl)carbamate
CID 84808060
tert-butyl N-[3-[(2-fluorophenyl)methyl]-5-formyl-2-pyridinyl]carbamate
CID 141299051
tert-butyl N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
CID 141287875
tert-butyl N-(4-formyl-6-methoxy-2-pyridinyl)carbamate
CID 18506791
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-[5-[[[(1S)-1-cyclopropylethyl]amino]methyl]-3-methoxy-2-pyridinyl]carbamate
CID 118957680
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
CID 163564266
tert-butyl N-(6-formyl-5-methoxypyridazin-3-yl)carbamate
CID 164537142
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate (CID 118956788) is tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate is COc1cc(C=O)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate?
The InChIKey is LLHJENSKNWUZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-10-9(17-4)5-8(7-15)6-13-10/h5-7H,1-4H3,(H,13,14,16).
What are the key properties of tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate?
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate has a molecular weight of 252.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate is sourced from PubChem (CID 118956788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).