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

C15H20IN3O4 — CID 118679301

IUPACtert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1=NOC(COc2ccncc2I)C1)C(=O)O
InChIInChI=1S/C15H20IN3O4/c1-15(2,3)19(14(20)21)8-10-6-11(23-18-10)9-22-13-4-5-17-7-12(13)16/h4-5,7,11H,6,8-9H2,1-3H3,(H,20,21)
InChIKeyCEPREJWQEHDLSU-UHFFFAOYSA-N
MW433.25 g/mol
LogP2.99
Rot. Bonds5

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

tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid (PubChem CID 118679301) has the molecular formula C15H20IN3O4 and a molecular weight of 433.25 g/mol. Its IUPAC name is tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
PubChem CID118679301
Molecular FormulaC15H20IN3O4
Molecular Weight433.25 g/mol
Exact Mass433.05
IUPAC Nametert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1=NOC(COc2ccncc2I)C1)C(=O)O
InChIInChI=1S/C15H20IN3O4/c1-15(2,3)19(14(20)21)8-10-6-11(23-18-10)9-22-13-4-5-17-7-12(13)16/h4-5,7,11H,6,8-9H2,1-3H3,(H,20,21)
InChIKeyCEPREJWQEHDLSU-UHFFFAOYSA-N
XLogP2.99
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid (CID 118679301) is tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid is CC(C)(C)N(CC1=NOC(COc2ccncc2I)C1)C(=O)O.
What is the InChIKey of tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
The InChIKey is CEPREJWQEHDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O4/c1-15(2,3)19(14(20)21)8-10-6-11(23-18-10)9-22-13-4-5-17-7-12(13)16/h4-5,7,11H,6,8-9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid has a molecular weight of 433.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 118679301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).