ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate

C11H19NO4 — CID 162684709

IUPACethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@H]1CC[C@@H](C(=O)OCC)N1
InChIInChI=1S/C11H19NO4/c1-3-15-10(13)7-8-5-6-9(12-8)11(14)16-4-2/h8-9,12H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyQKMFIRXVARCUOS-BDAKNGLRSA-N
MW229.28 g/mol
LogP0.62
Rot. Bonds5

About ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate

ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate (PubChem CID 162684709) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
PubChem CID162684709
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@H]1CC[C@@H](C(=O)OCC)N1
InChIInChI=1S/C11H19NO4/c1-3-15-10(13)7-8-5-6-9(12-8)11(14)16-4-2/h8-9,12H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyQKMFIRXVARCUOS-BDAKNGLRSA-N
XLogP0.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 123893678
(2S,5S)-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54457263
ethyl (2S)-5-aminopyrrolidine-2-carboxylate
CID 118106276
ethyl 2-[(2S,5S)-5-methylpiperidin-2-yl]acetate
CID 129410961
ethyl (5R)-5-(benzoyloxymethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 131746053
ethyl 5-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]pyrrolidine-2-carboxylate
CID 90859815
ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
CID 168719738
methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 70678997

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate (CID 162684709) is ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate is CCOC(=O)C[C@H]1CC[C@@H](C(=O)OCC)N1.
What is the InChIKey of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate?
The InChIKey is QKMFIRXVARCUOS-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-15-10(13)7-8-5-6-9(12-8)11(14)16-4-2/h8-9,12H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate?
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 162684709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).