tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate

C15H20IN3O4 — CID 118684743

IUPACtert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=NOC(COc2ccncc2I)C1
InChIInChI=1S/C15H20IN3O4/c1-15(2,3)22-14(20)18-7-10-6-11(23-19-10)9-21-13-4-5-17-8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)
InChIKeyLQOQPQQCYCJEGZ-UHFFFAOYSA-N
MW433.25 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate

tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate (PubChem CID 118684743) has the molecular formula C15H20IN3O4 and a molecular weight of 433.25 g/mol. Its IUPAC name is tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
PubChem CID118684743
Molecular FormulaC15H20IN3O4
Molecular Weight433.25 g/mol
Exact Mass433.05
IUPAC Nametert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=NOC(COc2ccncc2I)C1
InChIInChI=1S/C15H20IN3O4/c1-15(2,3)22-14(20)18-7-10-6-11(23-19-10)9-21-13-4-5-17-8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)
InChIKeyLQOQPQQCYCJEGZ-UHFFFAOYSA-N
XLogP2.73
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate (CID 118684743) is tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1=NOC(COc2ccncc2I)C1.
What is the InChIKey of tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate?
The InChIKey is LQOQPQQCYCJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O4/c1-15(2,3)22-14(20)18-7-10-6-11(23-19-10)9-21-13-4-5-17-8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate has a molecular weight of 433.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate is sourced from PubChem (CID 118684743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).