(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate

C13H21NO5 — CID 22839940

IUPAC(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCC(OC(=O)[C@@H]1CCC(=O)N1)C(=O)OCC
InChIInChI=1S/C13H21NO5/c1-3-5-6-10(13(17)18-4-2)19-12(16)9-7-8-11(15)14-9/h9-10H,3-8H2,1-2H3,(H,14,15)/t9-,10?/m0/s1
InChIKeyFRBRJCLGUWJWKU-RGURZIINSA-N
MW271.31 g/mol
LogP0.93
Rot. Bonds7

About (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate

(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 22839940) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID22839940
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCC(OC(=O)[C@@H]1CCC(=O)N1)C(=O)OCC
InChIInChI=1S/C13H21NO5/c1-3-5-6-10(13(17)18-4-2)19-12(16)9-7-8-11(15)14-9/h9-10H,3-8H2,1-2H3,(H,14,15)/t9-,10?/m0/s1
InChIKeyFRBRJCLGUWJWKU-RGURZIINSA-N
XLogP0.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-5-oxopyrrolidine-2-carbonyl]oxynonanoic acid
CID 67829942
(1-octadeca-9,12-dienoxy-1-oxooctan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 54239764
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
(1-oxo-1-propoxypropan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839952

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate (CID 22839940) is (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate is CCCCC(OC(=O)[C@@H]1CCC(=O)N1)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FRBRJCLGUWJWKU-RGURZIINSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-5-6-10(13(17)18-4-2)19-12(16)9-7-8-11(15)14-9/h9-10H,3-8H2,1-2H3,(H,14,15)/t9-,10?/m0/s1.
What are the key properties of (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate?
(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22839940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).