tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22N2O5 — CID 23063729

IUPACtert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C=O)cn1
InChIInChI=1S/C16H22N2O5/c1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12/h7-10H,1-6H3
InChIKeyFQSYHHPYCOKVMK-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 23063729) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID23063729
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C=O)cn1
InChIInChI=1S/C16H22N2O5/c1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12/h7-10H,1-6H3
InChIKeyFQSYHHPYCOKVMK-UHFFFAOYSA-N
XLogP3.57
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 23063729) is tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C=O)cn1.
What is the InChIKey of tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FQSYHHPYCOKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12/h7-10H,1-6H3.
What are the key properties of tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 23063729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).