methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

C12H21NO4 — CID 57118426

IUPACmethyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)N1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-10(14)7-8-5-6-9(13-8)11(15)16-4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyQNLAGOQKFZIDOW-BDAKNGLRSA-N
MW243.30 g/mol
LogP1.01
Rot. Bonds3

About methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 57118426) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID57118426
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)N1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-10(14)7-8-5-6-9(13-8)11(15)16-4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyQNLAGOQKFZIDOW-BDAKNGLRSA-N
XLogP1.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 70678997
tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
CID 162684709
methyl (2R,5R)-5-methylpyrrolidine-2-carboxylate
CID 45089980
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
methyl 2-[(2S,5R)-5-methylpyrrolidin-2-yl]acetate
CID 97300343
2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid
CID 69353701
methyl (2S,5R)-5-methylpyrrolidine-2-carboxylate;hydrochloride
CID 162341812
tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
CID 10402040
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
CID 160681857
cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 11832968
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 22362314

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 57118426) is methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)N1.
What is the InChIKey of methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is QNLAGOQKFZIDOW-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-10(14)7-8-5-6-9(13-8)11(15)16-4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57118426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).