1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate

C8H14NO3- — CID 59351911

IUPAC1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/p-1
InChIKeyZBBGKXNNTNBRBH-UHFFFAOYSA-M
MW172.20 g/mol
LogP-0.08
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate

1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate (PubChem CID 59351911) has the molecular formula C8H14NO3- and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate
PubChem CID59351911
Molecular FormulaC8H14NO3-
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC1CO1
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/p-1
InChIKeyZBBGKXNNTNBRBH-UHFFFAOYSA-M
XLogP-0.08
TPSA57.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1,2-tris(oxiran-2-ylmethyl)guanidine
CID 175551525
tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926913
(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol
CID 125461857
1-[(2-methylpropan-2-yl)oxy]-N-[2-sulfanylidene-2-[(2S)-2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]methanimidate
CID 59927204
tert-butyl prop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174535709
tert-butyl N-methyl-N-[2-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]ethyl]carbamate
CID 118190485
N-[(3S,4R)-4-methylpiperidin-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;molecular hydrogen
CID 158397031
N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927166
N-[2-(4-carboxy-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623462
N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926719
(2S)-2-[2-methyl-2-[2-methyl-1-[(2S)-oxiran-2-yl]propan-2-yl]oxypropyl]oxirane
CID 87603297

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate (CID 59351911) is 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate is CC(C)(C)O/C([O-])=N/CC1CO1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate?
The InChIKey is ZBBGKXNNTNBRBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)12-7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/p-1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate?
1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate has a molecular weight of 172.20 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate is sourced from PubChem (CID 59351911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).