methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate

C12H21NO5 — CID 150757343

IUPACmethyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@@H]1OCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-9(14)7-17-8-5-6-13-10(8)11(15)16-4/h8,10,13H,5-7H2,1-4H3/t8-,10-/m0/s1
InChIKeyJXCVUIOSUSGPED-WPRPVWTQSA-N
MW259.30 g/mol
LogP0.25
Rot. Bonds4

About methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate

methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate (PubChem CID 150757343) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
PubChem CID150757343
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@@H]1OCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-9(14)7-17-8-5-6-13-10(8)11(15)16-4/h8,10,13H,5-7H2,1-4H3/t8-,10-/m0/s1
InChIKeyJXCVUIOSUSGPED-WPRPVWTQSA-N
XLogP0.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate
CID 168721496
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
CID 45089991
tert-butyl 2-[(3R)-pyrrolidin-3-yl]oxyacetate
CID 126620309
methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
CID 45090024
methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215
methyl (2S)-3-aminopyrrolidine-2-carboxylate
CID 141294967
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
tert-butyl 9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-azaspiro[5.5]undecane-4-carboxylate
CID 175533465
methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
CID 178197389
3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22956955

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate (CID 150757343) is methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate is COC(=O)[C@H]1NCC[C@@H]1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?
The InChIKey is JXCVUIOSUSGPED-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-9(14)7-17-8-5-6-13-10(8)11(15)16-4/h8,10,13H,5-7H2,1-4H3/t8-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?
methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 150757343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).