N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C12H21N2O3S- — CID 59926913

IUPACN-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=S)N1CCC[C@@H]1CO
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)17-11(16)13-7-10(18)14-6-4-5-9(14)8-15/h9,15H,4-8H2,1-3H3,(H,13,16)/p-1/t9-/m1/s1
InChIKeyBZQVYGFXBGSFTR-SECBINFHSA-M
MW273.38 g/mol
LogP0.30
Rot. Bonds3

About N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59926913) has the molecular formula C12H21N2O3S- and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound NameN-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID59926913
Molecular FormulaC12H21N2O3S-
Molecular Weight273.38 g/mol
Exact Mass273.13
IUPAC NameN-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/CC(=S)N1CCC[C@@H]1CO
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)17-11(16)13-7-10(18)14-6-4-5-9(14)8-15/h9,15H,4-8H2,1-3H3,(H,13,16)/p-1/t9-/m1/s1
InChIKeyBZQVYGFXBGSFTR-SECBINFHSA-M
XLogP0.30
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-N-[2-sulfanylidene-2-[(2S)-2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]methanimidate
CID 59927204
N-[2-[(2R)-2-formyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59927166
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379
N-[2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926719
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 (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
N-[2-[(2S)-2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59926774
2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 107216575
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59926913) is N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/CC(=S)N1CCC[C@@H]1CO.
What is the InChIKey of N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is BZQVYGFXBGSFTR-SECBINFHSA-M. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)17-11(16)13-7-10(18)14-6-4-5-9(14)8-15/h9,15H,4-8H2,1-3H3,(H,13,16)/p-1/t9-/m1/s1.
What are the key properties of N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 273.38 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59926913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).