N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide

C9H14IN3O3 — CID 135137308

IUPACN-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
SMILESCOC(C)(N)CNC(=O)c1cc(CI)on1
InChIInChI=1S/C9H14IN3O3/c1-9(11,15-2)5-12-8(14)7-3-6(4-10)16-13-7/h3H,4-5,11H2,1-2H3,(H,12,14)
InChIKeyDDFZIQYTEGPWDN-UHFFFAOYSA-N
MW339.13 g/mol
LogP0.66
Rot. Bonds5

About N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide

N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide (PubChem CID 135137308) has the molecular formula C9H14IN3O3 and a molecular weight of 339.13 g/mol. Its IUPAC name is N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
PubChem CID135137308
Molecular FormulaC9H14IN3O3
Molecular Weight339.13 g/mol
Exact Mass339.01
IUPAC NameN-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
SMILESCOC(C)(N)CNC(=O)c1cc(CI)on1
InChIInChI=1S/C9H14IN3O3/c1-9(11,15-2)5-12-8(14)7-3-6(4-10)16-13-7/h3H,4-5,11H2,1-2H3,(H,12,14)
InChIKeyDDFZIQYTEGPWDN-UHFFFAOYSA-N
XLogP0.66
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 135137386
N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 135137381
N-(3-bromo-2,2-dimethylpropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 115364910
N-(2-ethyl-2-hydroxybutyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 66156577
N-(2,2-difluoro-3-hydroxypropyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 113462673
N-(5-bromo-2,2-dimethylpentyl)-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114149721
N-[2-(bromomethyl)-2-ethylbutyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 114164791
N-(2,2-dimethylheptyl)-5-ethyl-1,2-oxazole-3-carboxamide
CID 160550782
N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 163697140
N-(2-amino-2-methylpropyl)-5-pyridin-4-yl-1,2-oxazole-3-carboxamide;dihydrochloride
CID 119630359
N-[(2S)-3-amino-2-methylpropyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 124685846
N-[2-ethyl-2-(phosphanylamino)butyl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 145009032

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide (CID 135137308) is N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide is COC(C)(N)CNC(=O)c1cc(CI)on1.
What is the InChIKey of N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is DDFZIQYTEGPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O3/c1-9(11,15-2)5-12-8(14)7-3-6(4-10)16-13-7/h3H,4-5,11H2,1-2H3,(H,12,14).
What are the key properties of N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 339.13 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135137308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).