tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate

C12H23NO5S — CID 67033711

IUPACtert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
SMILESCOCC1CC(OS(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-12(2,3)17-11(14)13-7-10(18-19(5)15)6-9(13)8-16-4/h9-10H,6-8H2,1-5H3
InChIKeyPBDKYNOHQJZPLJ-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.32
Rot. Bonds4

About tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate

tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate (PubChem CID 67033711) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
PubChem CID67033711
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Nametert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
SMILESCOCC1CC(OS(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-12(2,3)17-11(14)13-7-10(18-19(5)15)6-9(13)8-16-4/h9-10H,6-8H2,1-5H3
InChIKeyPBDKYNOHQJZPLJ-UHFFFAOYSA-N
XLogP1.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229456
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate (CID 67033711) is tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate is COCC1CC(OS(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate?
The InChIKey is PBDKYNOHQJZPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)17-11(14)13-7-10(18-19(5)15)6-9(13)8-16-4/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate?
tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67033711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).