ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate

C13H21NO4 — CID 54116747

IUPACethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](CCC(C)=O)C[C@H]1C
InChIInChI=1S/C13H21NO4/c1-4-18-12(16)8-14-9(2)7-11(13(14)17)6-5-10(3)15/h9,11H,4-8H2,1-3H3/t9-,11+/m1/s1
InChIKeyNKVYVQPEDLYIBH-KOLCDFICSA-N
MW255.31 g/mol
LogP1.16
Rot. Bonds6

About ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate

ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate (PubChem CID 54116747) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate
PubChem CID54116747
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](CCC(C)=O)C[C@H]1C
InChIInChI=1S/C13H21NO4/c1-4-18-12(16)8-14-9(2)7-11(13(14)17)6-5-10(3)15/h9,11H,4-8H2,1-3H3/t9-,11+/m1/s1
InChIKeyNKVYVQPEDLYIBH-KOLCDFICSA-N
XLogP1.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate (CID 54116747) is ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate is CCOC(=O)CN1C(=O)[C@@H](CCC(C)=O)C[C@H]1C.
What is the InChIKey of ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate?
The InChIKey is NKVYVQPEDLYIBH-KOLCDFICSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-18-12(16)8-14-9(2)7-11(13(14)17)6-5-10(3)15/h9,11H,4-8H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate?
ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate has a molecular weight of 255.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 54116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).