ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate

C16H25NO7 — CID 162684449

IUPACethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)CC(=O)N1[C@@H](CC(=O)OCC)CC[C@H]1C(=O)OCC
InChIInChI=1S/C16H25NO7/c1-4-22-14(19)9-11-7-8-12(16(21)24-6-3)17(11)13(18)10-15(20)23-5-2/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyFENKTUNIIYVOHU-NEPJUHHUSA-N
MW343.38 g/mol
LogP0.82
Rot. Bonds8

About ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate

ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate (PubChem CID 162684449) has the molecular formula C16H25NO7 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate
PubChem CID162684449
Molecular FormulaC16H25NO7
Molecular Weight343.38 g/mol
Exact Mass343.16
IUPAC Nameethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)CC(=O)N1[C@@H](CC(=O)OCC)CC[C@H]1C(=O)OCC
InChIInChI=1S/C16H25NO7/c1-4-22-14(19)9-11-7-8-12(16(21)24-6-3)17(11)13(18)10-15(20)23-5-2/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyFENKTUNIIYVOHU-NEPJUHHUSA-N
XLogP0.82
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225318
ethyl 3-[2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]-3-oxopropanoate
CID 139663966
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
CID 2851731
ethyl 2-[(2R,5R)-7-oxo-1-azabicyclo[3.2.0]heptan-2-yl]acetate
CID 11735742
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate (CID 162684449) is ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate is CCOC(=O)CC(=O)N1[C@@H](CC(=O)OCC)CC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is FENKTUNIIYVOHU-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H25NO7/c1-4-22-14(19)9-11-7-8-12(16(21)24-6-3)17(11)13(18)10-15(20)23-5-2/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate?
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 162684449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).