methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate

C12H21NO4 — CID 174304979

IUPACmethyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CC(=O)OCC(C)C)CN1
InChIInChI=1S/C12H21NO4/c1-8(2)7-17-11(14)5-9-4-10(13-6-9)12(15)16-3/h8-10,13H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyAGMVYMRFYBFVEJ-ZJUUUORDSA-N
MW243.30 g/mol
LogP0.73
Rot. Bonds5

About methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 174304979) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID174304979
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CC(=O)OCC(C)C)CN1
InChIInChI=1S/C12H21NO4/c1-8(2)7-17-11(14)5-9-4-10(13-6-9)12(15)16-3/h8-10,13H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyAGMVYMRFYBFVEJ-ZJUUUORDSA-N
XLogP0.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
CID 143708498
methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 130415000
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate
CID 117269926
methyl 4-[(1-methylpiperidin-4-yl)methyl]pyrrolidine-2-carboxylate
CID 117269936
methyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 68931973

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate (CID 174304979) is methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](CC(=O)OCC(C)C)CN1.
What is the InChIKey of methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is AGMVYMRFYBFVEJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)7-17-11(14)5-9-4-10(13-6-9)12(15)16-3/h8-10,13H,4-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 174304979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).