N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C13H23N2O4S- — CID 59926719

IUPACN-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1[C@H](CO)CSC1(C)C
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)19-11(18)14-6-10(17)15-9(7-16)8-20-13(15,4)5/h9,16H,6-8H2,1-5H3,(H,14,18)/p-1/t9-/m1/s1
InChIKeyMDQPTNQIDUEDLI-SECBINFHSA-M
MW303.40 g/mol
LogP0.19
Rot. Bonds3

About N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59926719) has the molecular formula C13H23N2O4S- and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID59926719
Molecular FormulaC13H23N2O4S-
Molecular Weight303.40 g/mol
Exact Mass303.14
IUPAC NameN-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=O)N1[C@H](CO)CSC1(C)C
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)19-11(18)14-6-10(17)15-9(7-16)8-20-13(15,4)5/h9,16H,6-8H2,1-5H3,(H,14,18)/p-1/t9-/m1/s1
InChIKeyMDQPTNQIDUEDLI-SECBINFHSA-M
XLogP0.19
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-carboxy-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927158
N-[2-[(2S)-2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926774
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926913
N-[2-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 20623431
tert-butyl (5S)-5-(hydroxymethyl)-4-azaspiro[2.5]octane-4-carboxylate
CID 162341768
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138967395
1-[(2-methylpropan-2-yl)oxy]-N-[2-sulfanylidene-2-[(2S)-2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]methanimidate
CID 59927204
1-[(2-methylpropan-2-yl)oxy]-N-(oxiran-2-ylmethyl)methanimidate
CID 59351911
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59926719) is N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=O)N1[C@H](CO)CSC1(C)C.
What is the InChIKey of N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is MDQPTNQIDUEDLI-SECBINFHSA-M. The full InChI is InChI=1S/C13H24N2O4S/c1-12(2,3)19-11(18)14-6-10(17)15-9(7-16)8-20-13(15,4)5/h9,16H,6-8H2,1-5H3,(H,14,18)/p-1/t9-/m1/s1.
What are the key properties of N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 303.40 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59926719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).