2-ethylhexyl 5-oxopyrrolidine-2-carboxylate

C13H23NO3 — CID 19939357

IUPAC2-ethylhexyl 5-oxopyrrolidine-2-carboxylate
SMILESCCCCC(CC)COC(=O)C1CCC(=O)N1
InChIInChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-17-13(16)11-7-8-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyYEMWTVRIHVDMPF-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.02
Rot. Bonds7

About 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate

2-ethylhexyl 5-oxopyrrolidine-2-carboxylate (PubChem CID 19939357) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 5-oxopyrrolidine-2-carboxylate
PubChem CID19939357
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-ethylhexyl 5-oxopyrrolidine-2-carboxylate
SMILESCCCCC(CC)COC(=O)C1CCC(=O)N1
InChIInChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-17-13(16)11-7-8-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyYEMWTVRIHVDMPF-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-oxo-L-prolinate
CID 2724446
Crilvastatin
CID 22845140
Butyl 5-oxo-L-prolinate
CID 107609
Lauryl PCA
CID 173414
Menthyl pyrrolidone carboxylate, (-),dl-
CID 14504096
Butyl 5-oxopyrrolidine-2-carboxylate
CID 4460732
5-Oxoproline ethyl ester
CID 98047
Cetyl PCA
CID 18654323
Octyldodecyl pca
CID 18654320
Menthyl pyrrolidone carboxylate, D-(-)-
CID 21118466
ethyl (2R)-5-oxopyrrolidine-2-carboxylate
CID 643508
Menthyl pyrrolidone carboxylate
CID 109140

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate (CID 19939357) is 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate is CCCCC(CC)COC(=O)C1CCC(=O)N1.
What is the InChIKey of 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate?
The InChIKey is YEMWTVRIHVDMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-6-10(4-2)9-17-13(16)11-7-8-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate?
2-ethylhexyl 5-oxopyrrolidine-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 19939357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).