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

C9H15NO5S — CID 57249466

IUPACethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](S(C)(=O)=O)NC1=O
InChIInChI=1S/C9H15NO5S/c1-3-15-8(11)5-6-4-7(10-9(6)12)16(2,13)14/h6-7H,3-5H2,1-2H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyNHKSUWYWNMKEMR-RQJHMYQMSA-N
MW249.29 g/mol
LogP-0.55
Rot. Bonds4

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

ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate (PubChem CID 57249466) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate
PubChem CID57249466
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Nameethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](S(C)(=O)=O)NC1=O
InChIInChI=1S/C9H15NO5S/c1-3-15-8(11)5-6-4-7(10-9(6)12)16(2,13)14/h6-7H,3-5H2,1-2H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyNHKSUWYWNMKEMR-RQJHMYQMSA-N
XLogP-0.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate (CID 57249466) is ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate is CCOC(=O)C[C@H]1C[C@H](S(C)(=O)=O)NC1=O.
What is the InChIKey of ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is NHKSUWYWNMKEMR-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-3-15-8(11)5-6-4-7(10-9(6)12)16(2,13)14/h6-7H,3-5H2,1-2H3,(H,10,12)/t6-,7+/m1/s1.
What are the key properties of ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate?
ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 249.29 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5S)-5-methylsulfonyl-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 57249466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).