ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate

C8H13NO3 — CID 98007144

IUPACethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CNC(=O)C1
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)4-6-3-7(10)9-5-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyDWBCCVXHLBWVGG-LURJTMIESA-N
MW171.20 g/mol
LogP0.08
Rot. Bonds3

About ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate

ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate (PubChem CID 98007144) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate
PubChem CID98007144
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CNC(=O)C1
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)4-6-3-7(10)9-5-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyDWBCCVXHLBWVGG-LURJTMIESA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(2-methylprop-2-enyl)pyrrolidin-2-one
CID 66729901
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946
ethyl 2-(azetidin-3-yl)acetate;formic acid
CID 70080639
ethyl 3-hydroxy-4-[(5-oxopyrrolidin-3-yl)amino]butanoate
CID 106190615
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
ethyl 4-(2-ethoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 70439000
4-ethylpyrrolidin-2-one;2-methylpropane;propane
CID 144516344
ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate
CID 95203870
ethyl 2-(2-methyl-5-oxo-1,4-diazepan-1-yl)acetate
CID 56713202
4-(aminomethyl)pyrrolidin-2-one;butane;ethane;formamide
CID 142081535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate (CID 98007144) is ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate is CCOC(=O)C[C@H]1CNC(=O)C1.
What is the InChIKey of ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is DWBCCVXHLBWVGG-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-12-8(11)4-6-3-7(10)9-5-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate?
ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 171.20 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 98007144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).